diff --git a/.ci_support/environment-cp2k.yml b/.ci_support/environment-cp2k.yml new file mode 100644 index 00000000..c9bfac78 --- /dev/null +++ b/.ci_support/environment-cp2k.yml @@ -0,0 +1,4 @@ +channels: +- conda-forge +dependencies: +- cp2k =2024.1 \ No newline at end of file diff --git a/.github/workflows/unittests-cp2k.yml b/.github/workflows/unittests-cp2k.yml new file mode 100644 index 00000000..a00c0bef --- /dev/null +++ b/.github/workflows/unittests-cp2k.yml @@ -0,0 +1,39 @@ +name: cp2k Unittest Linux 3.11 + +on: + push: + branches: [ main ] + pull_request: + +jobs: + build: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v4 + - name: Merge Notebook environment + run: | + cp .ci_support/environment.yml environment.yml + tail --lines=+4 .ci_support/environment-cp2k.yml >> environment.yml + - name: Setup Mambaforge + uses: conda-incubator/setup-miniconda@v2 + with: + python-version: '3.11' + miniforge-variant: Mambaforge + channels: conda-forge + channel-priority: strict + activate-environment: my-env + environment-file: environment.yml + use-mamba: true + - name: Test + shell: bash -l {0} + timeout-minutes: 30 + run: | + pip install versioneer[toml]==0.29 + pip install . --no-deps --no-build-isolation + python -m unittest tests/test_evcurve_cp2k.py + python -m unittest tests/test_elastic_cp2k.py + python -m unittest tests/test_phonons_cp2k.py + env: + OMPI_MCA_plm: isolated + OMPI_MCA_btl_vader_single_copy_mechanism: none + OMPI_MCA_rmaps_base_oversubscribe: yes diff --git a/tests/static/cp2k/BASIS_SET b/tests/static/cp2k/BASIS_SET new file mode 100644 index 00000000..01635d87 --- /dev/null +++ b/tests/static/cp2k/BASIS_SET @@ -0,0 +1,4046 @@ +################################################################################ +# +# Basis set data base file for Quickstep +# +# History: - Creation (12.12.1999, Matthias Krack) +# - GTH PP basis sets for first-row transition metals added +# (18.03.03,MK) +# - GTH PP basis sets for PBE added +# (08.09.03,MK) +# +################################################################################ +# +# Basis set format: +# +# Element symbol Name of the basis set Alias names +# nset (repeat the following block of lines nset times) +# n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax) +# a(1) c(1,l,1) c(1,l,2) ... c(1,l,nshell(l)-1) c(1,l,nshell(l)), l=lmin,lmax +# a(2) c(2,l,1) c(2,l,2) ... c(2,l,nshell(l)-1) c(2,l,nshell(l)), l=lmin,lmax +# . . . . . +# . . . . . +# . . . . . +# a(nexp-1) c(nexp-1,l,1) c(nexp-1,l,2) ... c(nexp-1,l,nshell(l)-1) c(nexp-1,l,nshell(l)), l=lmin,lmax +# a(nexp) c(nexp,l,1) c(nexp,l,2) ... c(nexp,l,nshell(l)-1) c(nexp,l,nshell(l)), l=lmin,lmax +# +# +# nset : Number of exponent sets +# n : Principle quantum number (only for orbital label printing) +# lmax : Maximum angular momentum quantum number l +# lmin : Minimum angular momentum quantum number l +# nshell(l): Number of shells for angular momentum quantum number l +# a : Exponent +# c : Contraction coefficient +# +################################################################################ +# +# Roos Augmented Double Zeta ANO basis sets +# +# Elements Contraction Reference +# +# H: (8s,4p) -> [3s,2p] [1] +# He: (9s,4p) -> [3s,2p] [1] +# Li - Ne: (14s,9p,4d) -> [4s,3p,2d] [1] +# Na - Ar: (17s,12p,5d) -> [5s,4p,2d] [2] +# K - Ca: (17s,12p,4d) -> [6s,5p,3d] [2] +# +# Sc - Zn: (21s,15p,10d,6f) -> [6s,5p,4d,2f] [3] +# +# [1] P.-O. Widmark, P. A. Malmqvist and B. Roos, +# Theor. Chim. Acta, 77, 291 (1990) +# [2] P.-O. Widmark, B. J. Persson and B. Roos, +# Theor. Chim. Acta, 79, 419 (1991) +# [3] R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos, +# Theor. Chim. Acta, 92, 149 (1995) +# +################################################################################ +# +H DZ-ANO + 2 + 1 0 0 8 3 + 188.6144500000 0.0009639000 -0.0013119000 0.0024224000 + 28.2765960000 0.0074920000 -0.0103451000 0.0203382000 + 6.4248300000 0.0375954000 -0.0504953000 0.0896394000 + 1.8150410000 0.1433950000 -0.2073855000 0.4422907000 + 0.5910630000 0.3486363000 -0.4350885000 0.5757144000 + 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000 + 0.0798910000 0.1651066000 0.3225260000 -0.6721538000 + 0.0279620000 0.0210229000 0.7072754000 1.1417685000 + 2 1 1 4 2 + 2.3050000000 0.1127902000 -0.2108688000 + 0.8067500000 0.4185075000 -0.5943796000 + 0.2823620000 0.4700077000 0.0896889000 + 0.0988270000 0.1826260000 0.8611634000 +# +O DZ-ANO + 3 + 1 0 0 14 4 + 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000 + 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000 + 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000 + 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000 + 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000 + 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000 + 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000 + 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000 + 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000 + 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000 + 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000 + 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000 + 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000 + 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000 + 2 1 1 9 3 + 200.0000000000 0.0008933000 -0.0008384000 0.0012618000 + 46.5333670000 0.0073690000 -0.0068491000 0.0111628000 + 14.6218090000 0.0349392000 -0.0328505000 0.0518316000 + 5.3130640000 0.1152985000 -0.1100060000 0.1978845000 + 2.1025250000 0.2583231000 -0.3135263000 0.5707652000 + 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000 + 0.3375970000 0.3238789000 0.2217243000 -0.8982077000 + 0.1288920000 0.1467989000 0.5622616000 0.2666643000 + 0.0451120000 0.0336127000 0.3013251000 0.6258994000 + 3 2 2 4 2 + 3.7500000000 0.1284934000 -0.2182055000 + 1.3125000000 0.5211884000 -0.4817695000 + 0.4593750000 0.4345784000 0.1357595000 + 0.1607810000 0.1457409000 0.8297734000 +# +Si DZ-ANO + 4 + 1 0 0 17 5 + 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800 + 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500 + 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200 + 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800 + 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200 + 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300 + 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000 + 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000 + 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100 + 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100 + 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000 + 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000 + 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000 + 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000 + 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000 + 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600 + 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000 + 2 1 1 12 4 + 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000 + 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000 + 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000 + 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000 + 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000 + 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000 + 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000 + 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800 + 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000 + 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000 + 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000 + 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000 + 3 2 2 5 2 + 2.0105333000 0.0222105100 -0.0019527000 + 0.7910981000 0.1035698000 0.1535609200 + 0.3112787000 0.5081316400 0.4895933200 + 0.1224809000 0.3511753500 0.1138756000 + 0.0489924000 0.2507112700 -0.9848990000 + 4 3 3 2 1 + 0.8000000000 0.7000000000 + 0.3000000000 0.4000000000 +# +################################################################################ +# +# DZVP basis sets for allelectron calculations +# +# Segmented contraction +# +################################################################################ +# +H (41) DZV-ALLELECTRON DZV-ALL + 2 + 1 0 0 4 1 + 50.9991800000 0.0096604760 + 7.4832180000 0.0737288600 + 1.7774680000 0.2958581000 + 0.5193295000 0.7159053000 + 2 0 0 1 1 + 0.1541100000 1.0000000000 +# +H (41/1) DZVP-ALLELECTRON DZVP-ALL + 3 + 1 0 0 4 1 + 50.9991800000 0.0096604760 + 7.4832180000 0.0737288600 + 1.7774680000 0.2958581000 + 0.5193295000 0.7159053000 + 2 0 0 1 1 + 0.1541100000 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +He (51) DZV-ALLELECTRON DZV-ALL + 2 + 1 0 0 5 1 + 221.3880300000 0.0027491019 + 33.2619660000 0.0208657650 + 7.5616549000 0.0970588380 + 2.0855990000 0.2807288500 + 0.6143391600 0.4742218300 + 2 0 0 1 1 + 0.1829212000 0.3055012900 +# +He (51/1) DZVP-ALLELECTRON DZVP-ALL + 3 + 1 0 0 5 1 + 221.3880300000 0.0027491019 + 33.2619660000 0.0208657650 + 7.5616549000 0.0970588380 + 2.0855990000 0.2807288500 + 0.6143391600 0.4742218300 + 2 0 0 1 1 + 0.1829212000 0.3055012900 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +Li (6111/311) DZVP-ALLELECTRON DZVP-ALL + 7 + 1 0 0 6 1 + 605.7054000000 0.0022800000 + 90.8609100000 0.0174600000 + 20.6312700000 0.0834000000 + 5.7384460000 0.2607400000 + 1.7515260000 0.4726300000 + 0.5463901000 0.3090700000 + 2 0 0 1 1 + 0.8427234000 1.0000000000 + 3 0 0 1 1 + 0.0674483300 1.0000000000 + 4 0 0 1 1 + 0.0253733200 1.0000000000 + 2 1 1 3 1 + 2.7700000000 0.0119900000 + 0.6300000000 0.0543800000 + 0.1850000000 0.1724600000 + 3 1 1 1 1 + 0.0544000000 1.0000000000 + 4 1 1 1 1 + 0.0160000000 1.0000000000 +# +Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL + 5 + 1 0 0 6 1 + 605.7054000000 -0.0022870220 + 90.8609100000 -0.0174528000 + 20.6312700000 -0.0836970200 + 5.7384460000 -0.2597485000 + 1.7515260000 -0.4794613000 + 0.5463901000 -0.3233006000 + 2 0 0 2 1 + 0.8427234000 0.0748609200 + 0.0674483300 -0.6546490000 + 3 0 0 1 1 + 0.0253733200 1.0000000000 + 2 1 1 1 1 + 0.0773000000 1.0000000000 + 3 2 2 1 1 + 0.1220000000 1.0000000000 +# +Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL + 5 + 1 0 0 6 1 + 1203.4140000000 0.0020504250 + 180.2457000000 0.0157077700 + 40.8000500000 0.0768315300 + 11.3365400000 0.2480252000 + 3.5034830000 0.4798452000 + 1.1091220000 0.3371459000 + 2 0 0 2 1 + 1.9593420000 -0.0750455400 + 0.1652013000 0.5813557000 + 3 0 0 1 1 + 0.0552207800 1.0000000000 + 2 1 1 1 1 + 0.1500000000 1.0000000000 + 3 2 2 1 1 + 0.2500000000 1.0000000000 +# +B (621/41/1) DZVP-ALLELECTRON DZVP-ALL + 6 + 1 0 0 6 1 + 1915.1670000000 -0.0020395200 + 287.1831000000 -0.0155965800 + 65.1571700000 -0.0762442400 + 18.1958300000 -0.2479244000 + 5.7015380000 -0.4790823000 + 1.8438370000 -0.3352953000 + 2 0 0 2 1 + 3.4914300000 0.0774223700 + 0.3050560000 -0.5741239000 + 3 0 0 1 1 + 0.0964865000 1.0000000000 + 2 1 1 4 1 + 11.6874200000 0.0150861200 + 2.6307750000 0.0888157000 + 0.7442269000 0.2903682000 + 0.2304761000 0.4994433000 + 3 1 1 1 1 + 0.0699380500 1.0000000000 + 3 2 2 1 1 + 0.4000000000 1.0000000000 +# +C (621/41/1) DZVP-ALLELECTRON DZVP-ALL + 6 + 1 0 0 6 1 + 2808.0640000000 0.0020178300 + 421.1383000000 0.0154332000 + 95.5866200000 0.0755815500 + 26.7390000000 0.2478282000 + 8.4328270000 0.4793725000 + 2.7605820000 0.3338344000 + 2 0 0 2 1 + 5.4470040000 -0.0778407700 + 0.4792422000 0.5689560000 + 3 0 0 1 1 + 0.1461565000 1.0000000000 + 2 1 1 4 1 + 18.1308500000 0.0158547300 + 4.0998830000 0.0956827700 + 1.1858370000 0.3049119000 + 0.3685974000 0.4935017000 + 3 1 1 1 1 + 0.1097200000 1.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +N (621/41/1) DZVP-ALLELECTRON DZVP-ALL + 6 + 1 0 0 6 1 + 3845.4150000000 0.0020186080 + 577.5332000000 0.0154077600 + 131.3198000000 0.0753714000 + 36.8237800000 0.2482122000 + 11.6701200000 0.4798274000 + 3.8542600000 0.3318012000 + 2 0 0 2 1 + 7.8295610000 -0.0776668700 + 0.6877351000 0.5654598000 + 3 0 0 1 1 + 0.2040388000 1.0000000000 + 2 1 1 4 1 + 26.8098400000 0.0154663100 + 6.0681540000 0.0964396800 + 1.7676260000 0.3083610000 + 0.5466728000 0.4911597000 + 3 1 1 1 1 + 0.1587289000 1.0000000000 + 3 2 2 1 1 + 0.7000000000 1.0000000000 +# +O (621/41/1) DZVP-ALLELECTRON DZVP-ALL + 6 + 1 0 0 6 1 + 5222.9020000000 -0.0019363720 + 782.5399000000 -0.0148506700 + 177.2674000000 -0.0733187000 + 49.5166900000 -0.2451162000 + 15.6664400000 -0.4802847000 + 5.1793600000 -0.3359427000 + 2 0 0 2 1 + 10.6014400000 0.0788058200 + 0.9423171000 -0.5676952000 + 3 0 0 1 1 + 0.2774746000 1.0000000000 + 2 1 1 4 1 + 33.4241300000 0.0175603300 + 7.6221710000 0.1076300000 + 2.2382090000 0.3235255000 + 0.6867300000 0.4832229000 + 3 1 1 1 1 + 0.1938135000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +F (621/41/1) DZVP-ALLELECTRON DZVP-ALL + 6 + 1 0 0 6 1 + 6384.7140000000 -0.0020301590 + 958.8865000000 -0.0154981000 + 218.1901000000 -0.0757786900 + 61.3647300000 -0.2502724000 + 19.6029000000 -0.4801086000 + 6.5648830000 -0.3271614000 + 2 0 0 2 1 + 13.8106900000 0.0790706600 + 1.2298670000 -0.5681216000 + 3 0 0 1 1 + 0.3584713000 1.0000000000 + 2 1 1 4 1 + 42.4699100000 0.0183170400 + 9.7138810000 0.1124513000 + 2.8640390000 0.3297771000 + 0.8746054000 0.4799772000 + 3 1 1 1 1 + 0.2425071000 1.0000000000 + 3 2 2 1 1 + 1.0000000000 1.0000000000 +# +Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL + 6 + 1 0 0 6 1 + 7883.8260000000 0.0020374790 + 1184.4060000000 0.0155468100 + 269.6731000000 0.0759637700 + 75.9416500000 0.2511027000 + 24.3210900000 0.4804765000 + 8.1832560000 0.3251142000 + 2 0 0 2 1 + 17.4495200000 -0.0790099700 + 1.5516320000 0.5676274000 + 3 0 0 1 1 + 0.4476986000 1.0000000000 + 2 1 1 4 1 + 52.9038100000 0.0187910600 + 12.1233600000 0.1157605000 + 3.5859220000 0.3342627000 + 1.0921630000 0.4778038000 + 3 1 1 1 1 + 0.2994419000 1.0000000000 + 3 2 2 1 1 + 1.2000000000 1.0000000000 +# +Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 9911.9960000000 0.0019500000 + 1487.4550000000 0.0148800000 + 337.9539000000 0.0732600000 + 94.9139500000 0.2450700000 + 30.3415000000 0.4787800000 + 10.1908400000 0.3327300000 + 2 0 0 3 1 + 21.2296500000 -0.0917500000 + 1.9804180000 0.5721000000 + 0.6188824000 0.4550100000 + 3 0 0 2 1 + 0.6991738000 -0.1150200000 + 0.0618270500 0.6934500000 + 4 0 0 1 1 + 0.0237274100 1.0000000000 + 2 1 1 5 1 + 73.0853100000 -0.0165900000 + 16.8645600000 -0.1059900000 + 5.0553910000 -0.3220200000 + 1.5920210000 -0.4903600000 + 0.4702690000 -0.3121800000 + 3 1 1 2 1 + 0.1700000000 0.0412900000 + 0.0647000000 0.4041200000 + 4 1 1 1 1 + 0.0170000000 1.0000000000 + 3 2 2 1 1 + 0.1169000000 1.0000000000 +# +Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL + 8 + 1 0 0 6 1 + 9911.9960000000 0.0019504590 + 1487.4550000000 0.0149171200 + 337.9539000000 0.0734165800 + 94.9139500000 0.2456910000 + 30.3415000000 0.4795611000 + 10.1908400000 0.3337213000 + 2 0 0 3 1 + 21.2296500000 0.0823028800 + 1.9804180000 -0.5608480000 + 0.6188824000 -0.5224378000 + 3 0 0 2 1 + 0.6991738000 0.0920975500 + 0.0618270500 -0.6708252000 + 4 0 0 1 1 + 0.0237274100 1.0000000000 + 2 1 1 4 1 + 73.0853100000 0.0167176300 + 16.8645600000 0.1065395000 + 5.0553910000 0.3242217000 + 1.5920210000 0.4891362000 + 3 1 1 1 1 + 0.4702690000 1.0000000000 + 4 1 1 1 1 + 0.0647000000 1.0000000000 + 3 2 2 1 1 + 0.1169000000 1.0000000000 +# +Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 12436.6700000000 -0.0018333240 + 1862.2230000000 -0.0140828100 + 421.3745000000 -0.0700956200 + 117.6930000000 -0.2387718000 + 37.4314500000 -0.4787377000 + 12.5054900000 -0.3447773000 + 2 0 0 3 1 + 25.4514000000 0.0852139700 + 2.4528770000 -0.5646916000 + 0.8051333000 -0.5157275000 + 3 0 0 2 1 + 1.0820080000 -0.1113334000 + 0.1083340000 0.6481452000 + 4 0 0 1 1 + 0.0399073500 1.0000000000 + 2 1 1 4 1 + 92.4632200000 0.0162715700 + 21.5017700000 0.1045630000 + 6.5374420000 0.3224328000 + 2.1180810000 0.4940399000 + 3 1 1 1 1 + 0.6583148000 1.0000000000 + 4 1 1 1 1 + 0.1061000000 1.0000000000 + 3 2 2 1 1 + 0.1870000000 1.0000000000 +# +Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 14724.4500000000 0.0018181970 + 2205.4630000000 0.0139580500 + 499.3021000000 0.0695009200 + 139.5901000000 0.2371061000 + 44.4922800000 0.4776104000 + 14.9056900000 0.3476339000 + 2 0 0 3 1 + 30.0750700000 -0.0878851200 + 2.9838330000 0.5677370000 + 1.0209900000 0.5105008000 + 3 0 0 2 1 + 1.4927790000 0.1341424000 + 0.1692291000 -0.6656758000 + 4 0 0 1 1 + 0.0617449100 1.0000000000 + 2 1 1 5 1 + 127.9161000000 0.0133024200 + 29.7767800000 0.0896709600 + 9.0917390000 0.2981308000 + 3.0009870000 0.4962628000 + 0.9695584000 0.3301450000 + 3 1 1 2 1 + 0.3756001000 0.2050982000 + 0.1250989000 0.5518101000 + 4 1 1 1 1 + 0.0417398100 1.0000000000 + 3 2 2 1 1 + 0.3000000000 1.0000000000 +# +Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 17268.5800000000 -0.0017973950 + 2586.6510000000 -0.0137970400 + 585.6364000000 -0.0687807200 + 163.7736000000 -0.2352508000 + 52.2670300000 -0.4766194000 + 17.5416800000 -0.3507726000 + 2 0 0 3 1 + 35.1241400000 0.0902137000 + 3.5654230000 -0.5722548000 + 1.2591470000 -0.5045537000 + 3 0 0 2 1 + 1.9470140000 -0.1508352000 + 0.2367573000 0.6745594000 + 4 0 0 1 1 + 0.0858966400 1.0000000000 + 2 1 1 5 1 + 159.6817000000 -0.0123932000 + 37.2581700000 -0.0850800400 + 11.4382500000 -0.2905513000 + 3.8278340000 -0.4985588000 + 1.2679000000 -0.3325624000 + 3 1 1 2 1 + 0.5344095000 -0.2264369000 + 0.1829031000 -0.5553035000 + 4 1 1 1 1 + 0.0617872600 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 20024.9400000000 -0.0017787230 + 2999.4410000000 -0.0136540700 + 679.0868000000 -0.0681441600 + 189.9439000000 -0.2336137000 + 60.6834800000 -0.4757401000 + 20.3982300000 -0.3535470000 + 2 0 0 3 1 + 40.5941600000 -0.0922427200 + 4.1972190000 0.5774677000 + 1.5192950000 0.4983773000 + 3 0 0 2 1 + 2.4458590000 0.1631695000 + 0.3116159000 -0.6787174000 + 4 0 0 1 1 + 0.1120101000 1.0000000000 + 2 1 1 5 1 + 195.3994000000 -0.0116298200 + 45.6667500000 -0.0811413200 + 14.0730700000 -0.2837707000 + 4.7572430000 -0.5004074000 + 1.6035060000 -0.3357758000 + 3 1 1 2 1 + 0.7039432000 -0.2471697000 + 0.2451145000 -0.5552025000 + 4 1 1 1 1 + 0.0831324000 1.0000000000 + 3 2 2 1 1 + 0.5500000000 1.0000000000 +# +S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 23050.0700000000 -0.0017566500 + 3451.8660000000 -0.0134893800 + 781.2787000000 -0.0674324900 + 218.4765000000 -0.2318604000 + 69.8326300000 -0.4749416000 + 23.4948000000 -0.3564992000 + 2 0 0 3 1 + 46.4823800000 -0.0940421700 + 4.8807490000 0.5828881000 + 1.8014760000 0.4923262000 + 3 0 0 2 1 + 2.9778040000 0.1731553000 + 0.3942510000 -0.6854363000 + 4 0 0 1 1 + 0.1417028000 1.0000000000 + 2 1 1 5 1 + 231.3313000000 0.0112789100 + 54.1461600000 0.0794256900 + 16.7576200000 0.2808799000 + 5.7193200000 0.5020190000 + 1.9560350000 0.3344146000 + 3 1 1 2 1 + 0.8955913000 0.2646811000 + 0.3094227000 0.5496127000 + 4 1 1 1 1 + 0.1021157000 1.0000000000 + 3 2 2 1 1 + 0.6500000000 1.0000000000 +# +Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 26351.4600000000 0.0017324290 + 3945.0570000000 0.0133109400 + 892.4384000000 0.0666748300 + 249.4174000000 0.2300506000 + 79.7215700000 0.4742307000 + 26.8311400000 0.3595240000 + 2 0 0 3 1 + 52.7853000000 -0.0956295900 + 5.6156430000 0.5880840000 + 2.1059080000 0.4866982000 + 3 0 0 2 1 + 3.5586150000 0.1806891000 + 0.4847981000 -0.6884829000 + 4 0 0 1 1 + 0.1733310000 1.0000000000 + 2 1 1 5 1 + 271.0782000000 -0.0109256700 + 63.5472100000 -0.0775909100 + 19.7371100000 -0.2775159000 + 6.7889940000 -0.5031933000 + 2.3480300000 -0.3348426000 + 3 1 1 2 1 + 1.1066860000 -0.2765381000 + 0.3829680000 -0.5466768000 + 4 1 1 1 1 + 0.1251133000 1.0000000000 + 3 2 2 1 1 + 0.7500000000 1.0000000000 +# +Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL + 8 + 1 0 0 6 1 + 29505.7700000000 -0.0017375040 + 4419.2160000000 -0.0133380900 + 1000.5770000000 -0.0667249100 + 280.0380000000 -0.2298887000 + 89.7120800000 -0.4735744000 + 30.2798800000 -0.3599160000 + 2 0 0 3 1 + 59.5144000000 0.0970257400 + 6.3997780000 -0.5933987000 + 2.4314710000 -0.4810804000 + 3 0 0 2 1 + 4.1875360000 -0.1864000000 + 0.5832562000 0.6895689000 + 4 0 0 1 1 + 0.2071081000 1.0000000000 + 2 1 1 5 1 + 313.0218000000 0.0106753000 + 73.4872300000 0.0763095300 + 22.8979900000 0.2751271000 + 7.9322150000 0.5040719000 + 2.7702700000 0.3346271000 + 3 1 1 2 1 + 1.3318950000 0.2877000000 + 0.4618615000 0.5447527000 + 4 1 1 1 1 + 0.1502194000 1.0000000000 + 3 2 2 1 1 + 0.8500000000 1.0000000000 +# +K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL + 10 + 1 0 0 6 1 + 33078.6500000000 0.0017266760 + 4954.9020000000 0.0132514200 + 1122.1310000000 0.0663142300 + 314.2081000000 0.2286724000 + 100.7763000000 0.4726698000 + 34.0613500000 0.3621416000 + 2 0 0 3 1 + 66.6029300000 -0.0984506600 + 7.2644560000 0.5941619000 + 2.8036790000 0.4799139000 + 3 0 0 3 1 + 4.8324390000 0.1972709000 + 0.7058188000 -0.6956473000 + 0.2697520000 -0.4228781000 + 4 0 0 2 1 + 0.3533535000 -0.1246783000 + 0.0420916300 0.7383633000 + 5 0 0 1 1 + 0.0174484800 1.0000000000 + 2 1 1 5 1 + 367.5115000000 -0.0100333200 + 86.2608600000 -0.0727348400 + 26.8979700000 -0.2679043000 + 9.3541250000 -0.5038367000 + 3.2920580000 -0.3426224000 + 3 1 1 2 1 + 1.6209190000 -0.2952722000 + 0.5872493000 -0.5563566000 + 4 1 1 1 1 + 0.2046941000 1.0000000000 + 5 1 1 1 1 + 0.0408000000 1.0000000000 + 3 2 2 1 1 + 0.0741000000 1.0000000000 +# +Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL + 10 + 1 0 0 6 1 + 80289.6200000000 -0.0016562160 + 12027.3400000000 -0.0127092500 + 2724.2580000000 -0.0638517700 + 763.5617000000 -0.2221154000 + 246.0646000000 -0.4686049000 + 83.8683600000 -0.3733793000 + 2 0 0 3 1 + 161.7973000000 0.1066759000 + 18.7253700000 -0.6245943000 + 7.6364160000 -0.4496724000 + 3 0 0 3 1 + 14.1508300000 -0.2198077000 + 2.2528310000 0.7108760000 + 0.8644886000 0.4206572000 + 4 0 0 2 1 + 1.2230960000 0.1303169000 + 0.1429771000 -0.5708601000 + 5 0 0 1 1 + 0.0504603300 1.0000000000 + 2 1 1 5 1 + 1002.9740000000 0.0089143100 + 236.6253000000 0.0669704300 + 74.8923200000 0.2584147000 + 26.9312500000 0.5070620000 + 9.9267760000 0.3407511000 + 3 1 1 3 1 + 5.3446650000 0.3313745000 + 2.0247480000 0.5459871000 + 0.7366331000 0.2494767000 + 4 1 1 1 1 + 0.1410000000 1.0000000000 + 3 2 2 4 1 + 31.8126700000 -0.0668891400 + 8.6058710000 -0.2907401000 + 2.6093410000 -0.4984195000 + 0.6852135000 -0.4697251000 + 4 2 2 1 1 + 0.1100000000 1.0000000000 +# +Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL + 10 + 1 0 0 6 1 + 80289.6200000000 0.0016500000 + 12027.3400000000 0.0127400000 + 2724.2580000000 0.0634300000 + 763.5617000000 0.2238400000 + 246.0646000000 0.4469700000 + 83.8683600000 0.3432300000 + 2 0 0 3 1 + 161.7973000000 -0.0836100000 + 18.7253700000 0.7573900000 + 7.6364160000 0.5060700000 + 3 0 0 3 1 + 14.1508300000 -0.1441800000 + 2.2528310000 0.8250000000 + 0.8644886000 0.4798900000 + 4 0 0 2 1 + 1.2230960000 -0.0785900000 + 0.1429771000 0.5949100000 + 5 0 0 1 1 + 0.0504603300 1.0000000000 + 2 1 1 5 1 + 1002.9740000000 0.0089100000 + 236.6253000000 0.0666800000 + 74.8923200000 0.2569800000 + 26.9312500000 0.5058100000 + 9.9267760000 0.3376600000 + 3 1 1 3 1 + 5.3446650000 0.3484300000 + 2.0247480000 0.5954700000 + 0.7366331000 0.2609100000 + 4 1 1 1 1 + 0.1410000000 1.0000000000 + 3 2 2 4 1 + 31.8126700000 0.0636900000 + 8.6058710000 0.2755200000 + 2.6093410000 0.4756400000 + 0.6852135000 0.4480200000 + 4 2 2 1 1 + 0.1100000000 1.0000000000 +# +Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL + 13 + 1 0 0 6 1 + 80289.6200000000 0.0016500000 + 12027.3400000000 0.0127400000 + 2724.2580000000 0.0634300000 + 763.5617000000 0.2238400000 + 246.0646000000 0.4469700000 + 83.8683600000 0.3432300000 + 2 0 0 3 1 + 161.7973000000 -0.0836100000 + 18.7253700000 0.7573900000 + 7.6364160000 0.5060700000 + 3 0 0 3 1 + 14.1508300000 -0.1441800000 + 2.2528310000 0.8250000000 + 0.8644886000 0.4798900000 + 4 0 0 1 1 + 1.2230960000 1.0000000000 + 5 0 0 1 1 + 0.1429771000 1.0000000000 + 6 0 0 1 1 + 0.0504603300 1.0000000000 + 2 1 1 5 1 + 1002.9740000000 0.0089100000 + 236.6253000000 0.0666800000 + 74.8923200000 0.2569800000 + 26.9312500000 0.5058100000 + 9.9267760000 0.3376600000 + 3 1 1 2 1 + 5.3446650000 0.3484300000 + 2.0247480000 0.5954700000 + 4 1 1 1 1 + 0.7366331000 1.0000000000 + 5 1 1 1 1 + 0.1410000000 1.0000000000 + 3 2 2 3 1 + 31.8126700000 0.0636900000 + 8.6058710000 0.2755200000 + 2.6093410000 0.4756400000 + 4 2 2 1 1 + 0.6852135000 1.0000000000 + 5 2 2 1 1 + 0.1100000000 1.0000000000 +# +Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL + 10 + 1 0 0 6 1 + 82904.2200000000 -0.0017313190 + 12444.2300000000 -0.0132328300 + 2829.8530000000 -0.0658900700 + 797.8929000000 -0.2261988000 + 259.0647000000 -0.4683912000 + 89.0795100000 -0.3669156000 + 2 0 0 3 1 + 173.6817000000 -0.1071624000 + 20.1665000000 0.6264982000 + 8.2470820000 0.4478206000 + 3 0 0 3 1 + 15.3165800000 -0.2212375000 + 2.4557490000 0.7091911000 + 0.9548777000 0.4224147000 + 4 0 0 2 1 + 1.4100030000 -0.1404652000 + 0.1693441000 0.6012745000 + 5 0 0 1 1 + 0.0592210000 1.0000000000 + 2 1 1 5 1 + 1085.1780000000 0.0088260260 + 256.1809000000 0.0664454900 + 81.1402500000 0.2574246000 + 29.2225200000 0.5071455000 + 10.7937000000 0.3414356000 + 3 1 1 3 1 + 5.8412900000 0.3312126000 + 2.2263660000 0.5463760000 + 0.8211640000 0.2468144000 + 4 1 1 1 1 + 0.1690000000 1.0000000000 + 3 2 2 4 1 + 38.0934700000 -0.0606966400 + 10.4237600000 -0.2760500000 + 3.2532520000 -0.4982638000 + 0.9097528000 -0.4689898000 + 4 2 2 1 1 + 0.1720000000 1.0000000000 +# +Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL + 11 + 1 0 0 6 1 + 115354.1000000000 0.0016893780 + 17308.3900000000 0.0129218500 + 3932.8540000000 0.0645566100 + 1107.7720000000 0.2228721000 + 359.6334000000 0.4668337000 + 123.6999000000 0.3726870000 + 2 0 0 3 1 + 239.1218000000 0.1093640000 + 28.2681300000 -0.6294377000 + 11.7505700000 -0.4449871000 + 3 0 0 3 1 + 21.8299600000 0.2318734000 + 3.6088260000 -0.7272457000 + 1.5164870000 -0.4055866000 + 4 0 0 2 1 + 2.5209370000 0.2202626000 + 0.4093415000 -0.7163121000 + 5 0 0 1 1 + 0.1530953000 1.0000000000 + 2 1 1 5 1 + 1580.3740000000 0.0081757200 + 373.0976000000 0.0625525000 + 118.3523000000 0.2484745000 + 42.8589600000 0.5054137000 + 15.9778700000 0.3523443000 + 3 1 1 3 1 + 8.7533270000 0.3283504000 + 3.5160330000 0.5437991000 + 1.4307380000 0.2357859000 + 4 1 1 2 1 + 0.7091507000 -0.3244162000 + 0.2656835000 -0.5395416000 + 5 1 1 1 1 + 0.0943995000 1.0000000000 + 3 2 2 4 1 + 61.5144200000 0.0595776800 + 17.1619800000 0.2843781000 + 5.5384710000 0.5281856000 + 1.6848170000 0.4047724000 + 4 2 2 1 1 + 0.3620000000 1.0000000000 +# +################################################################################ +# +# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) +# exchange-correlation functional +# +# Shared exponents (family basis sets) +# +################################################################################ +# +H DZV-ALL-PADE + 1 + 1 0 0 5 2 + 47.6766821949 -0.0039912598 0.0000000000 + 7.2138252786 -0.0254871433 0.0000000000 + 1.6553477814 -0.1498103667 0.0000000000 + 0.4620756821 -0.2465524925 0.0000000000 + 0.1633279056 -0.6895969065 1.0000000000 +# +H DZVP-ALL-PADE + 2 + 1 0 0 5 2 + 47.6766821949 -0.0039912598 0.0000000000 + 7.2138252786 -0.0254871433 0.0000000000 + 1.6553477814 -0.1498103667 0.0000000000 + 0.4620756821 -0.2465524925 0.0000000000 + 0.1633279056 -0.6895969065 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +He DZV-ALL-PADE + 1 + 1 0 0 6 2 + 204.6501154200 0.0030044482 0.0000000000 + 31.4140748450 0.0221284099 0.0000000000 + 7.2438462856 0.1007469582 0.0000000000 + 2.0171174742 0.2853415709 0.0000000000 + 0.5990792530 0.4724594508 0.0000000000 + 0.1799489287 0.2977187692 1.0000000000 +# +He DZVP-ALL-PADE + 2 + 1 0 0 6 2 + 204.6501154200 0.0030044482 0.0000000000 + 31.4140748450 0.0221284099 0.0000000000 + 7.2438462856 0.1007469582 0.0000000000 + 2.0171174742 0.2853415709 0.0000000000 + 0.5990792530 0.4724594508 0.0000000000 + 0.1799489287 0.2977187692 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +Li DZV-ALL-PADE + 1 + 1 0 0 9 3 + 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 + 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 + 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 + 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 + 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 + 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 + 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 + 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 + 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 +# +Li DZVP-ALL-PADE + 1 + 1 0 1 9 3 1 + 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 + 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 + 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 + 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 + 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 + 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 + 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 + 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000 + 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000 +# +Be DZV-ALL-PADE + 1 + 1 0 0 9 3 + 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 + 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 + 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 + 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 + 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 + 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 + 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 + 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 + 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 +# +Be DZVP-ALL-PADE + 1 + 1 0 1 9 3 1 + 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 + 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 + 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 + 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 + 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 + 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 + 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 + 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000 + 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000 +# +B DZVP-ALL-PADE + 2 + 1 0 1 9 3 3 + 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 + 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 + 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 + 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000 + 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000 + 3 2 2 1 1 + 0.4000000000 1.0000000000 +# +C DZVP-ALL-PADE + 2 + 1 0 1 9 3 3 + 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 + 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 + 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 + 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000 + 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +N DZVP-ALL-PADE + 2 + 1 0 1 9 3 3 + 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 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0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 + 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 + 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 + 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 + 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 + 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 + 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 + 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000 + 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.7500000000 1.0000000000 +# +Ar TZVP-ALL-PADE + 2 + 1 0 1 12 5 4 + 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 + 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 + 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 + 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 + 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 + 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 + 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 + 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000 + 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8500000000 1.0000000000 +# +################################################################################ +# +# DZVP basis sets for allelectron calculations optimized for the BLYP +# (Becke-Lee-Yang-Parr) exchange-correlation functional +# +# Shared exponents (family basis sets) +# +################################################################################ +# +H DZV-ALL-BLYP + 1 + 1 0 0 5 2 + 47.6766821949 -0.0043584463 0.0000000000 + 7.2138252786 -0.0280413054 0.0000000000 + 1.6553477814 -0.1607911988 0.0000000000 + 0.4620756821 -0.2616974130 0.0000000000 + 0.1633279056 -0.6663250351 1.0000000000 +# +H DZVP-ALL-BLYP + 2 + 1 0 0 5 2 + 47.6766821949 -0.0043584463 0.0000000000 + 7.2138252786 -0.0280413054 0.0000000000 + 1.6553477814 -0.1607911988 0.0000000000 + 0.4620756821 -0.2616974130 0.0000000000 + 0.1633279056 -0.6663250351 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +################################################################################ +# +# TZVP basis sets for allelectron calculations optimized for the BLYP +# (Becke-Lee-Yang-Parr) exchange-correlation functional +# +# Shared exponents (family basis sets) +# +################################################################################ +# +O TZVP-ALL-BLYP + 2 + 1 0 1 9 4 3 + 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000 + 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000 + 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000 + 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000 + 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +F TZVP-ALL-BLYP + 2 + 1 0 1 9 4 3 + 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000 + 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000 + 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000 + 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000 + 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000 + 3 2 2 1 1 + 1.0000000000 1.0000000000 +# +################################################################################ +# +# 6-31G* basis sets for allelectron calculations +# +################################################################################ +# +H 6-31G* + 2 + 1 0 0 3 1 + 18.7311369600 0.0334946043 + 2.8253943650 0.2347269535 + 0.6401216923 0.8137573262 + 2 0 0 1 1 + 0.1612777588 1.0000000000 +# +He 6-31G* + 2 + 1 0 0 3 1 + 38.4216340000 0.0237660000 + 5.7780300000 0.1546790000 + 1.2417740000 0.4696300000 + 2 0 0 1 1 + 0.2979640000 1.0000000000 +# +Li 6-31G* + 4 + 1 0 0 6 1 + 642.4189150000 0.0021426078 + 96.7985153000 0.0162088715 + 22.0911212000 0.0773155725 + 6.2010702500 0.2457860520 + 1.9351176800 0.4701890040 + 0.6367357890 0.3454708450 + 2 0 1 3 1 1 + 2.3249184080 -0.0350917459 0.0089415080 + 0.6324303556 -0.1912328440 0.1410094640 + 0.0790534347 1.0839878000 0.9453636950 + 3 0 1 1 1 1 + 0.0359619718 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.2000000000 1.0000000000 +# +Be 6-31G* + 4 + 1 0 0 6 1 + 1264.5856900000 0.0019447576 + 189.9368060000 0.0148350520 + 43.1590890000 0.0720905463 + 12.0986627000 0.2371541500 + 3.8063232200 0.4691986520 + 1.2728903000 0.3565202280 + 2 0 1 3 1 1 + 3.1964630980 -0.1126487290 0.0559801998 + 0.7478133038 -0.2295064090 0.2615506110 + 0.2199663302 1.1869167700 0.7939723390 + 3 0 1 1 1 1 + 0.0823099007 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.4000000000 1.0000000000 +# +B 6-31G* + 4 + 1 0 0 6 1 + 2068.8822500000 0.0018662746 + 310.6495700000 0.0142514817 + 70.6830330000 0.0695516185 + 19.8610803000 0.2325729330 + 6.2993048400 0.4670787120 + 2.1270269700 0.3634314400 + 2 0 1 3 1 1 + 4.7279710710 -0.1303937970 0.0745975799 + 1.1903377360 -0.1307889510 0.3078466770 + 0.3594116829 1.1309444800 0.7434568340 + 3 0 1 1 1 1 + 0.1267512469 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +C 6-31G* + 4 + 1 0 0 6 1 + 3047.5248800000 0.0018347371 + 457.3695180000 0.0140373228 + 103.9486850000 0.0688426222 + 29.2101553000 0.2321844430 + 9.2866629600 0.4679413480 + 3.1639269600 0.3623119850 + 2 0 1 3 1 1 + 7.8682723500 -0.1193324200 0.0689990666 + 1.8812885400 -0.1608541520 0.3164239610 + 0.5442492580 1.1434564400 0.7443082910 + 3 0 1 1 1 1 + 0.1687144782 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +N 6-31G* + 4 + 1 0 0 6 1 + 4173.5114600000 0.0018347722 + 627.4579110000 0.0139946270 + 142.9020930000 0.0685865518 + 40.2343293000 0.2322408730 + 12.8202129000 0.4690699480 + 4.3904370100 0.3604551990 + 2 0 1 3 1 1 + 11.6263618600 -0.1149611820 0.0675797439 + 2.7162798070 -0.1691174790 0.3239072960 + 0.7722183966 1.1458519500 0.7408951400 + 3 0 1 1 1 1 + 0.2120314975 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +O 6-31G* + 4 + 1 0 0 6 1 + 5484.6716600000 0.0018310744 + 825.2349460000 0.0139501722 + 188.0469580000 0.0684450781 + 52.9645000000 0.2327143360 + 16.8975704000 0.4701928980 + 5.7996353400 0.3585208530 + 2 0 1 3 1 1 + 15.5396162500 -0.1107775490 0.0708742682 + 3.5999335860 -0.1480262620 0.3397528390 + 1.0137617500 1.1307670100 0.7271585770 + 3 0 1 1 1 1 + 0.2700058226 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +F 6-31G* + 4 + 1 0 0 6 1 + 7001.7130900000 0.0018196169 + 1051.3660900000 0.0139160796 + 239.2856900000 0.0684053245 + 67.3974453000 0.2331857600 + 21.5199573000 0.4712674390 + 7.4031013000 0.3566185460 + 2 0 1 3 1 1 + 20.8479528000 -0.1085069750 0.0716287243 + 4.8083083400 -0.1464516580 0.3459121030 + 1.3440698600 1.1286885800 0.7224699570 + 3 0 1 1 1 1 + 0.3581513930 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +Ne 6-31G* + 4 + 1 0 0 6 1 + 8425.8515300000 0.0018843480 + 1268.5194000000 0.0143368994 + 289.6214140000 0.0701096233 + 81.8590040000 0.2373732660 + 26.2515079000 0.4730071260 + 9.0947205100 0.3484012410 + 2 0 1 3 1 1 + 26.5321310000 -0.1071182870 0.0719095885 + 6.1017550100 -0.1461638210 0.3495133720 + 1.6962715300 1.1277735000 0.7199405120 + 3 0 1 1 1 1 + 0.4458187000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +Na 6-31G* + 5 + 1 0 0 6 1 + 9993.2000000000 0.0019376600 + 1499.8900000000 0.0148070000 + 341.9510000000 0.0727055000 + 94.6796000000 0.2526290000 + 29.7345000000 0.4932420000 + 10.0063000000 0.3131690000 + 2 0 1 6 1 1 + 150.9630000000 -0.0035420800 0.0050016600 + 35.5878000000 -0.0439588000 0.0355109000 + 11.1683000000 -0.1097520000 0.1428250000 + 3.9020100000 0.1873980000 0.3386200000 + 1.3817700000 0.6466990000 0.4515790000 + 0.4663820000 0.3060580000 0.2732710000 + 3 0 1 3 1 1 + 0.4979660000 -0.2485030000 -0.0230225000 + 0.0843529000 -0.1317040000 0.9503590000 + 0.0666350000 1.2335200000 0.0598579000 + 4 0 1 1 1 1 + 0.0259544000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1750000000 1.0000000000 +# +Mg 6-31G* + 5 + 1 0 0 6 1 + 11722.8000000000 0.0019778300 + 1759.9300000000 0.0151140000 + 400.8460000000 0.0739108000 + 112.8070000000 0.2491910000 + 35.9997000000 0.4879280000 + 12.1828000000 0.3196620000 + 2 0 1 6 1 1 + 189.1800000000 -0.0032371700 0.0049281300 + 45.2119000000 -0.0410079000 0.0349888000 + 14.3563000000 -0.1126000000 0.1407250000 + 5.1388600000 0.1486330000 0.3336420000 + 1.9065200000 0.6164970000 0.4449400000 + 0.7058870000 0.3648290000 0.2692540000 + 3 0 1 3 1 1 + 0.9293400000 -0.2122900000 -0.0224192000 + 0.2690350000 -0.1079850000 0.1922710000 + 0.1173790000 1.1758400000 0.8461810000 + 4 0 1 1 1 1 + 0.0421061000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1750000000 1.0000000000 +# +Al 6-31G* + 5 + 1 0 0 6 1 + 13983.1000000000 0.0019426700 + 2098.7500000000 0.0148599000 + 477.7050000000 0.0728494000 + 134.3600000000 0.2468300000 + 42.8709000000 0.4872580000 + 14.5189000000 0.3234960000 + 2 0 1 6 1 1 + 239.6680000000 -0.0029261900 0.0046028500 + 57.4419000000 -0.0374083000 0.0331990000 + 18.2859000000 -0.1144870000 0.1362820000 + 6.5991400000 0.1156350000 0.3304760000 + 2.4904900000 0.6125950000 0.4491460000 + 0.9445450000 0.3937990000 0.2657040000 + 3 0 1 3 1 1 + 1.2779000000 -0.2276060000 -0.0175126000 + 0.3975900000 0.0014458300 0.2445330000 + 0.1600950000 1.0927900000 0.8049340000 + 4 0 1 1 1 1 + 0.0556577000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.3250000000 1.0000000000 +# +Si 6-31G* + 5 + 1 0 0 6 1 + 16115.9000000000 0.0019594800 + 2425.5800000000 0.0149288000 + 553.8670000000 0.0728478000 + 156.3400000000 0.2461300000 + 50.0683000000 0.4859140000 + 17.0178000000 0.3250020000 + 2 0 1 6 1 1 + 292.7180000000 -0.0027809400 0.0044382600 + 69.8731000000 -0.0357146000 0.0326679000 + 22.3363000000 -0.1149850000 0.1347210000 + 8.1503900000 0.0935634000 0.3286780000 + 3.1345800000 0.6030170000 0.4496400000 + 1.2254300000 0.4189590000 0.2613720000 + 3 0 1 3 1 1 + 1.7273800000 -0.2446300000 -0.0177951000 + 0.5729220000 0.0043157200 0.2535390000 + 0.2221920000 1.0981800000 0.8006690000 + 4 0 1 1 1 1 + 0.0778369000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +P 6-31G* + 5 + 1 0 0 6 1 + 19413.3000000000 0.0018516000 + 2909.4200000000 0.0142062000 + 661.3640000000 0.0699995000 + 185.7590000000 0.2400790000 + 59.1943000000 0.4847620000 + 20.0310000000 0.3352000000 + 2 0 1 6 1 1 + 339.4780000000 -0.0027821700 0.0045646200 + 81.0101000000 -0.0360499000 0.0336936000 + 25.8780000000 -0.1166310000 0.1397550000 + 9.4522100000 0.0968328000 0.3393620000 + 3.6656600000 0.6144180000 0.4509210000 + 1.4674600000 0.4037980000 0.2385860000 + 3 0 1 3 1 1 + 2.1562300000 -0.2529230000 -0.0177653000 + 0.7489970000 0.0328517000 0.2740580000 + 0.2831450000 1.0812500000 0.7854210000 + 4 0 1 1 1 1 + 0.0998317000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.5500000000 1.0000000000 +# +S 6-31G* + 5 + 1 0 0 6 1 + 21917.1000000000 0.0018692400 + 3301.4900000000 0.0142303000 + 754.1460000000 0.0696962000 + 212.7110000000 0.2384870000 + 67.9896000000 0.4833070000 + 23.0515000000 0.3380740000 + 2 0 1 6 1 1 + 423.7350000000 -0.0023767700 0.0040610100 + 100.7100000000 -0.0316930000 0.0306813000 + 32.1599000000 -0.1133170000 0.1304520000 + 11.8079000000 0.0560900000 0.3272050000 + 4.6311000000 0.5922550000 0.4528510000 + 1.8702500000 0.4550060000 0.2560420000 + 3 0 1 3 1 1 + 2.6158400000 -0.2503740000 -0.0145105000 + 0.9221670000 0.0669570000 0.3102630000 + 0.3412870000 1.0545100000 0.7544830000 + 4 0 1 1 1 1 + 0.1171670000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.6500000000 1.0000000000 +# +Cl 6-31G* + 5 + 1 0 0 6 1 + 25180.1000000000 0.0018329600 + 3780.3500000000 0.0140342000 + 860.4740000000 0.0690974000 + 242.1450000000 0.2374520000 + 77.3349000000 0.4830340000 + 26.2470000000 0.3398560000 + 2 0 1 6 1 1 + 491.7650000000 -0.0022973900 0.0039894000 + 116.9840000000 -0.0307137000 0.0303177000 + 37.4153000000 -0.1125280000 0.1298800000 + 13.7834000000 0.0450163000 0.3279510000 + 5.4521500000 0.5893530000 0.4535270000 + 2.2258800000 0.4652060000 0.2521540000 + 3 0 1 3 1 1 + 3.1864900000 -0.2518270000 -0.0142993000 + 1.1442700000 0.0615890000 0.3235720000 + 0.4203770000 1.0601800000 0.7435070000 + 4 0 1 1 1 1 + 0.1426570000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.7500000000 1.0000000000 +# +Ar 6-31G* + 5 + 1 0 0 6 1 + 28348.3000000000 0.0018252600 + 4257.6200000000 0.0139686000 + 969.8570000000 0.0687073000 + 273.2630000000 0.2362040000 + 87.3695000000 0.4822140000 + 29.6867000000 0.3420430000 + 2 0 1 6 1 1 + 575.8910000000 -0.0021597200 0.0038066500 + 136.8160000000 -0.0290775000 0.0292305000 + 43.8098000000 -0.1108270000 0.1264670000 + 16.2094000000 0.0276999000 0.3235100000 + 6.4608400000 0.5776130000 0.4548960000 + 2.6511400000 0.4886880000 0.2566300000 + 3 0 1 3 1 1 + 3.8602800000 -0.2555920000 -0.0159197000 + 1.4137300000 0.0378066000 0.3246460000 + 0.5166460000 1.0805600000 0.7439900000 + 4 0 1 1 1 1 + 0.1738880000 1.0000000000 1.0000000000 + 3 2 2 1 1 + 0.8500000000 1.0000000000 +# +################################################################################ +# +# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA) +# exchange-correlation functional +# +# Shared exponents (family basis sets) +# +################################################################################ +# +H SZV-GTH-PADE + 1 + 1 0 0 4 1 + 8.3744350009 -0.0238943732 + 1.8058681460 -0.1397943259 + 0.4852531032 -0.2530970874 + 0.1658235797 -0.6955307423 +# +H DZV-GTH-PADE + 1 + 1 0 0 4 2 + 8.3744350009 -0.0238943732 0.0000000000 + 1.8058681460 -0.1397943259 0.0000000000 + 0.4852531032 -0.2530970874 0.0000000000 + 0.1658235797 -0.6955307423 1.0000000000 +# +H DZV-GTH-PADE-CONFINED + 1 + 1 0 0 4 2 + 8.3744350009 -0.0283380594 0.0000000000 + 1.8058681460 -0.1333808815 0.0000000000 + 0.4852531032 -0.3995678166 0.0000000000 + 0.1658235797 -0.5531027153 1.0000000000 +# +H DZVP-GTH-PADE + 2 + 1 0 0 4 2 + 8.3744350009 -0.0238943732 0.0000000000 + 1.8058681460 -0.1397943259 0.0000000000 + 0.4852531032 -0.2530970874 0.0000000000 + 0.1658235797 -0.6955307423 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +H DZVP-GTH-PADE-CONFINED + 2 + 1 0 0 4 2 + 8.3744350009 -0.0283380594 0.0000000000 + 1.8058681460 -0.1333808815 0.0000000000 + 0.4852531032 -0.3995678166 0.0000000000 + 0.1658235797 -0.5531027153 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +He DZV-GTH-PADE + 1 + 1 0 0 4 2 + 10.9449874915 -0.0753847695 0.0000000000 + 2.7220103814 -0.2478759473 0.0000000000 + 0.7380855468 -0.4844314598 0.0000000000 + 0.2044485380 -0.3633328585 1.0000000000 +# +He DZVP-GTH-PADE + 2 + 1 0 0 4 2 + 10.9449874915 -0.0753847695 0.0000000000 + 2.7220103814 -0.2478759473 0.0000000000 + 0.7380855468 -0.4844314598 0.0000000000 + 0.2044485380 -0.3633328585 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +Li DZV-GTH-PADE + 1 + 1 0 0 6 3 + 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 + 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 + 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 + 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 + 0.0729934685 0.0116600998 0.5635942604 0.0000000000 + 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 +# +Li DZVP-GTH-PADE + 1 + 1 0 1 6 3 3 + 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000 +# +Be DZV-GTH-PADE + 1 + 1 0 0 6 3 + 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 + 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 + 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 + 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 + 0.1765058796 0.0128470696 0.5606449178 0.0000000000 + 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 +# +Be DZVP-GTH-PADE + 1 + 1 0 1 6 3 3 + 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000 +# +B DZVP-GTH-PADE + 2 + 2 0 1 4 2 2 + 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000 + 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000 + 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000 + 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000 + 3 2 2 1 1 + 0.4000000000 1.0000000000 +# +C SZV-GTH-PADE + 1 + 2 0 1 4 1 1 + 4.3362505404 0.1490793580 -0.0878122158 + 1.2881820646 -0.0292634544 -0.2775568334 + 0.4037764944 -0.6882043984 -0.4712287175 + 0.1187878168 -0.3964423560 -0.4058040746 +# +C DZVP-GTH-PADE + 2 + 2 0 1 4 2 2 + 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000 + 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000 + 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000 + 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +C DZVP-GTH-PADE-CONFINED + 2 + 2 0 1 4 2 2 + 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000 + 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000 + 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000 + 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +N SZV-GTH-PADE + 1 + 2 0 1 4 1 1 + 6.1527081270 0.1506293354 -0.0950596846 + 1.8236453987 -0.0360069142 -0.2918844594 + 0.5676671941 -0.6942003416 -0.4739047963 + 0.1628232875 -0.3878973877 -0.3893444095 +# +N DZVP-GTH-PADE + 2 + 2 0 1 4 2 2 + 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000 + 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000 + 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000 + 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000 + 3 2 2 1 1 + 0.7000000000 1.0000000000 +# +O SZV-GTH-PADE + 1 + 2 0 1 4 1 1 + 8.3044042305 0.1510163077 -0.0995678047 + 2.4579452461 -0.0393193874 -0.3011430914 + 0.7597363524 -0.6971729792 -0.4750852730 + 0.2136387585 -0.3841125601 -0.3798775565 +# +O DZVP-GTH-PADE + 2 + 2 0 1 4 2 2 + 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000 + 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000 + 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000 + 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +O DZVP-GTH-PADE-CONFINED + 2 + 2 0 1 4 2 2 + 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000 + 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000 + 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000 + 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +F SZV-GTH-PADE + 1 + 2 0 1 4 1 1 + 10.7079864789 0.1525178335 -0.1028649155 + 3.1757211287 -0.0450362306 -0.3085266108 + 0.9750975998 -0.6987425203 -0.4757649137 + 0.2701247513 -0.3801470840 -0.3724955108 +# +F DZVP-GTH-PADE + 2 + 2 0 1 4 2 2 + 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000 + 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000 + 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000 + 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000 + 3 2 2 1 1 + 1.0000000000 1.0000000000 +# +Ne SZV-GTH-PADE + 1 + 2 0 1 4 1 1 + 13.7594457910 0.1483426269 -0.1044040672 + 4.0425314051 -0.0356303947 -0.3108896070 + 1.2355194419 -0.7010725739 -0.4760215931 + 0.3367033579 -0.3841124763 -0.3721573833 +# +Ne DZVP-GTH-PADE + 2 + 2 0 1 4 2 2 + 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000 + 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000 + 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000 + 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000 + 3 2 2 1 1 + 1.2000000000 1.0000000000 +# +Na SZV-GTH-PADE + 1 + 2 0 1 6 2 1 + 17.6699685720 -0.1362341108 0.0270952595 0.0791962955 + 6.9071803380 -0.0645881804 0.0098743015 0.2184099565 + 2.6099085380 0.3866064317 -0.0737148250 0.3764868181 + 0.9649711690 0.5971408467 -0.2186736173 0.3922334703 + 0.3400394180 0.1756759463 -0.0301109343 0.1808450956 + 0.0432486776 -0.0017104609 1.0388873735 0.0057698929 +# +Na DZVP-GTH-PADE + 2 + 2 0 1 6 3 3 + 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000 + 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000 + 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000 + 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000 + 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000 + 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1169000000 1.0000000000 +# +Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE + 2 + 2 0 1 6 3 3 + 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000 + 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000 + 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000 + 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000 + 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000 + 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1870000000 1.0000000000 +# +Mg DZVP-GTH-PADE-q2 + 2 + 3 0 0 4 2 + 2.9198644211 -0.0025733539 0.0000000000 + 0.8049484892 0.2058124895 0.0000000000 + 0.1126554966 -0.6457766724 0.0000000000 + 0.0413625487 -0.4747074468 1.0000000000 + 3 1 1 1 1 + 0.2000000000 1.0000000000 +# +Al DZVP-GTH-PADE + 2 + 3 0 1 4 2 2 + 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000 + 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000 + 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000 + 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000 + 3 2 2 1 1 + 0.3000000000 1.0000000000 +# +Al DZVP-GTH-PADE-CONFINED + 2 + 3 0 1 4 2 2 + 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000 + 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000 + 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000 + 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000 + 3 2 2 1 1 + 0.3000000000 1.0000000000 +# +Si SZV-GTH-PADE + 1 + 3 0 1 4 1 1 + 1.2032422345 0.3290350445 0.0474539126 + 0.4688409786 -0.2533118323 -0.2594473573 + 0.1679863234 -0.7870946277 -0.5440929303 + 0.0575619526 -0.1909898479 -0.3624010364 +# +Si DZVP-GTH-PADE + 2 + 3 0 1 4 2 2 + 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000 + 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000 + 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000 + 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +Si DZVP-GTH-PADE-CONFINED + 2 + 3 0 1 4 2 2 + 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000 + 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000 + 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000 + 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +P SZV-GTH-PADE + 1 + 3 0 1 4 1 1 + 1.4961048190 0.3653028603 0.0816119465 + 0.7168717560 -0.2125795312 -0.2627452850 + 0.2411410649 -0.8136062969 -0.5627188034 + 0.0803403985 -0.2362293752 -0.3691372243 +# +P DZVP-GTH-PADE + 2 + 3 0 1 4 2 2 + 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000 + 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000 + 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000 + 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000 + 3 2 2 1 1 + 0.5500000000 1.0000000000 +# +S SZV-GTH-PADE + 1 + 3 0 1 4 1 1 + 1.8379557070 0.3832201009 0.1221451195 + 1.0358088377 -0.1682229539 -0.2752006797 + 0.3298020165 -0.8258487331 -0.5729080701 + 0.1073546335 -0.2832847829 -0.3825524954 +# +S DZVP-GTH-PADE + 2 + 3 0 1 4 2 2 + 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000 + 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000 + 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000 + 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000 + 3 2 2 1 1 + 0.6500000000 1.0000000000 +# +Cl DZVP-GTH-PADE + 2 + 3 0 1 4 2 2 + 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000 + 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000 + 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000 + 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000 + 3 2 2 1 1 + 0.7500000000 1.0000000000 +# +Ar DZVP-GTH-PADE + 2 + 3 0 1 4 2 2 + 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 + 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 + 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 + 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 + 3 2 2 1 1 + 0.8500000000 1.0000000000 +# +K DZVP-GTH-PADE + 2 + 3 0 1 6 3 3 + 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000 + 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000 + 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000 + 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000 + 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000 + 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.0741000000 1.0000000000 +# +K DZVP-GTH-PADE-CONFINED + 2 + 3 0 1 6 3 3 + 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000 + 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000 + 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000 + 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000 + 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000 + 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.0741000000 1.0000000000 +# +# Calcium +# +# Z(nuc) = 20 +# Z(eff) = 10 +# E(ref) = -36.614864 a.u. (DZV) +# +Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE + 2 + 3 0 1 4 3 2 + 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000 + 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000 + 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000 + 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000 + 3 2 2 1 1 + 0.1088000000 1.0000000000 +# +# Scandium +# +# Z(nuc) = 21 +# Z(eff) = 11 +# E(ref) = -46.447044 a.u. +# +Sc DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865 + 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932 + 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137 + 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705 + 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309 + 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523 +# +# Titanium +# +# Z(nuc) = 22 +# Z(eff) = 12 +# E(ref) = -57.906922 a.u. +# +Ti DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505 + 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119 + 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864 + 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935 + 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943 + 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640 +# +# r(cov) = 2.494 a.u. +# E(ref) = -57.768017 a.u. +# +Ti DZV-GTH-PADE-CONFINED + 1 + 3 0 2 6 3 2 2 + 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688 + 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412 + 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233 + 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742 + 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049 + 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629 +# +# Vanadium +# +# Z(nuc) = 23 +# Z(eff) = 13 +# E(ref) = -71.188765 a.u. +# +V DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262 + 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040 + 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101 + 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208 + 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397 + 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584 +# +# Chromium +# +# Z(nuc) = 24 +# Z(eff) = 14 +# E(ref) = -86.421763 a.u. +# +Cr DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735 + 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574 + 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508 + 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055 + 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382 + 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944 +# +# Manganese +# +# Z(nuc) = 25 +# Z(eff) = 15 +# E(ref) = -103.693822 a.u. +# +Mn DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197 + 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441 + 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521 + 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142 + 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497 + 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336 +# +# Iron +# +# Z(nuc) = 26 +# Z(eff) = 16 +# E(ref) = -123.167637 a.u. +# +Fe DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973 + 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896 + 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670 + 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890 + 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614 + 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056 +# +# +# Cobalt +# +# Z(nuc) = 27 +# Z(eff) = 17 +# E(ref) = -145.074726 a.u. +# +Co DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329 + 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934 + 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695 + 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534 + 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030 + 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940 +# +# Nickel +# +# Z(nuc) = 28 +# Z(eff) = 18 +# E(ref) = -169.014868 a.u. (DZV) +# +Ni SZV-GTH-PADE-q18 SZV-GTH-PADE + 1 + 3 0 2 6 2 1 1 + 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104 + 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964 + 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353 + 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539 + 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814 + 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775 +# +Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED + 1 + 3 0 2 6 2 1 1 + 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528 + 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452 + 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726 + 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363 + 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216 + 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500 +# +Ni DZV-GTH-PADE-q18 DZV-GTH-PADE + 1 + 3 0 2 6 3 2 2 + 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181 + 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339 + 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868 + 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351 + 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148 + 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274 +# +Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED + 1 + 3 0 2 6 3 2 2 + 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456 + 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085 + 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476 + 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312 + 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551 + 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821 +# +# Z(nuc) = 28 +# Z(eff) = 10 +# E(ref) = -36.954230 a.u. +# +Ni DZV-GTH-PADE-q10 + 1 + 3 0 2 6 2 2 2 + 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062 + 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369 + 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016 + 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516 + 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785 + 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041 +# +# Copper +# +# Z(nuc) = 29 +# Z(eff) = 11 +# E(ref) = -47.922396 a.u. +# +Cu DZV-GTH-PADE + 1 + 3 0 2 6 2 2 2 + 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492 + 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062 + 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917 + 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212 + 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905 + 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979 +# +# Zinc +# +# Z(nuc) = 30 +# Z(eff) = 12 +# E(ref) = -60.408339 a.u. +# +Zn DZV-GTH-PADE + 1 + 3 0 2 6 2 2 2 + 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361 + 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057 + 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087 + 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612 + 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382 + 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633 +# +# r(cov) = 2.362 a.u. +# E(ref) = -60.299849 a.u. +# +Zn DZV-GTH-PADE-CONFINED + 1 + 3 0 2 6 2 2 2 + 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104 + 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901 + 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277 + 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487 + 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078 + 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665 +# +# Z(nuc) = 35 +# Z(eff) = 7 +# E(ref) = -13.399562 a.u. +# +Br DZVP-GTH-PADE + 2 + 4 0 1 6 2 2 + 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000 + 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000 + 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000 + 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000 + 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000 + 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000 + 4 2 2 1 1 + 0.3620000000 1.0000000000 +# +# Yttrium +# +# Z(nuc) = 39 +# Z(eff) = 11 +# E(ref) = -38.220903 a.u. (DZV) +# +Y SZV-GTH-PADE + 1 + 4 0 2 6 2 1 1 + 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813 + 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216 + 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520 + 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103 + 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916 + 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351 +# +Y SZV-GTH-PADE-CONFINED + 1 + 4 0 2 6 2 1 1 + 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321 + 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144 + 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704 + 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238 + 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487 + 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548 +# +Y DZV-GTH-PADE + 1 + 4 0 2 6 3 2 2 + 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000 + 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000 + 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000 + 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000 + 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000 + 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000 +# +Y DZV-GTH-PADE-CONFINED + 1 + 4 0 2 6 3 2 2 + 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000 + 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000 + 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000 + 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000 + 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000 + 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000 +# +# Zirconium +# +# Z(nuc) = 40 +# Z(eff) = 12 +# E(ref) = -46.893180 a.u. (DZV) +# +Zr SZV-GTH-PADE + 1 + 4 0 2 6 2 1 1 + 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635 + 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576 + 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769 + 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229 + 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932 + 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319 +# +Zr SZV-GTH-PADE-CONFINED + 1 + 4 0 2 6 2 1 1 + 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744 + 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657 + 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968 + 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546 + 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602 + 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227 +# +Zr DZV-GTH-PADE + 1 + 4 0 2 6 3 2 2 + 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000 + 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000 + 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000 + 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000 + 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000 + 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000 +# +Zr DZV-GTH-PADE-CONFINED + 1 + 4 0 2 6 3 2 2 + 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000 + 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000 + 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000 + 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000 + 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000 + 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000 +# +# Platinum +# +# Z(nuc) = 78 +# Z(eff) = 18 +# E(ref) = -120.876931 a.u. (DZV) +# +Pt SZV-GTH-PADE + 1 + 5 0 2 5 2 1 1 + 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127 + 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179 + 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585 + 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987 + 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014 +# +Pt DZV-GTH-PADE + 1 + 5 0 2 5 3 2 2 + 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000 + 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000 + 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000 + 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000 + 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000 +# +# r(cov) = 2.457 a.u. +# E(ref) = -120.704482 a.u. (DZV) +# +Pt SZV-GTH-PADE-CONFINED + 1 + 5 0 2 5 2 1 1 + 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963 + 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083 + 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523 + 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550 + 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184 +# +Pt DZV-GTH-PADE-CONFINED + 1 + 5 0 2 5 3 2 2 + 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000 + 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000 + 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000 + 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000 + 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000 +# +################################################################################ +# +# DZVP basis sets optimized for the GTH pseudopotential and the BLYP +# (Becke-Lee-Yang-Parr) exchange-correlation functional +# +# Shared exponents (family basis sets) +# +################################################################################ +# +H DZV-GTH-BLYP + 1 + 1 0 0 4 2 + 8.5926819670 -0.0253743372 0.0000000000 + 1.8741624886 -0.1423057735 0.0000000000 + 0.5105244224 -0.2688793627 0.0000000000 + 0.1671584984 -0.6811381593 1.0000000000 +# +H DZV-GTH-BLYP-CONFINED + 1 + 1 0 0 4 2 + 8.5926819670 -0.0295744132 0.0000000000 + 1.8741624886 -0.1366960483 0.0000000000 + 0.5105244224 -0.3996700661 0.0000000000 + 0.1671584984 -0.5535181527 1.0000000000 +# +H DZVP-GTH-BLYP + 2 + 1 0 0 4 2 + 8.5926819670 -0.0253743372 0.0000000000 + 1.8741624886 -0.1423057735 0.0000000000 + 0.5105244224 -0.2688793627 0.0000000000 + 0.1671584984 -0.6811381593 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +H DZVP-GTH-BLYP-CONFINED + 2 + 1 0 0 4 2 + 8.5926819670 -0.0295744132 0.0000000000 + 1.8741624886 -0.1366960483 0.0000000000 + 0.5105244224 -0.3996700661 0.0000000000 + 0.1671584984 -0.5535181527 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +He DZV-GTH-BLYP + 1 + 1 0 0 4 2 + 11.1193917922 -0.0770450237 0.0000000000 + 2.7858130727 -0.2506337219 0.0000000000 + 0.7622149528 -0.4810430873 0.0000000000 + 0.2069465438 -0.3647148361 1.0000000000 +# +He DZVP-GTH-BLYP + 2 + 1 0 0 4 2 + 11.1193917922 -0.0770450237 0.0000000000 + 2.7858130727 -0.2506337219 0.0000000000 + 0.7622149528 -0.4810430873 0.0000000000 + 0.2069465438 -0.3647148361 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +Li DZV-GTH-BLYP + 1 + 1 0 0 6 3 + 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 + 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 + 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 + 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 + 0.0767907273 0.0115877019 0.5683374551 0.0000000000 + 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 +# +Li DZVP-GTH-BLYP + 1 + 1 0 1 6 3 3 + 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000 +# +Be DZV-GTH-BLYP + 1 + 1 0 0 6 3 + 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 + 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 + 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 + 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 + 0.1816198908 0.0129440911 0.5661714027 0.0000000000 + 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 +# +Be DZVP-GTH-BLYP + 1 + 1 0 1 6 3 3 + 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000 + 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000 + 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000 +# +B DZVP-GTH-BLYP + 2 + 2 0 1 4 2 2 + 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000 + 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000 + 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000 + 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000 + 3 2 2 1 1 + 0.4000000000 1.0000000000 +# +C DZVP-GTH-BLYP + 2 + 2 0 1 4 2 2 + 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000 + 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000 + 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000 + 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +N DZVP-GTH-BLYP + 2 + 2 0 1 4 2 2 + 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000 + 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000 + 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000 + 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000 + 3 2 2 1 1 + 0.7000000000 1.0000000000 +# +O DZVP-GTH-BLYP + 2 + 2 0 1 4 2 2 + 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000 + 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000 + 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000 + 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +O DZVP-GTH-BLYP-CONFINED + 2 + 2 0 1 4 2 2 + 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000 + 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000 + 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000 + 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +F DZVP-GTH-BLYP + 2 + 2 0 1 4 2 2 + 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000 + 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000 + 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000 + 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000 + 3 2 2 1 1 + 1.0000000000 1.0000000000 +# +Ne DZVP-GTH-BLYP + 2 + 2 0 1 4 2 2 + 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000 + 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000 + 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000 + 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000 + 3 2 2 1 1 + 1.2000000000 1.0000000000 +# +Na DZVP-GTH-BLYP + 2 + 2 0 1 6 3 3 + 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000 + 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000 + 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000 + 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000 + 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000 + 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1169000000 1.0000000000 +# +Mg DZVP-GTH-BLYP + 2 + 2 0 1 6 3 3 + 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000 + 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000 + 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000 + 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000 + 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000 + 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1870000000 1.0000000000 +# +Al DZVP-GTH-BLYP + 2 + 3 0 1 4 2 2 + 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000 + 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000 + 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000 + 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000 + 3 2 2 1 1 + 0.3000000000 1.0000000000 +# +Al DZVP-GTH-BLYP-CONFINED + 2 + 3 0 1 4 2 2 + 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000 + 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000 + 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000 + 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000 + 3 2 2 1 1 + 0.3000000000 1.0000000000 +# +Si DZVP-GTH-BLYP + 2 + 3 0 1 4 2 2 + 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000 + 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000 + 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000 + 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +Si DZVP-GTH-BLYP-CONFINED + 2 + 3 0 1 4 2 2 + 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000 + 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000 + 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000 + 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +P DZVP-GTH-BLYP + 2 + 3 0 1 4 2 2 + 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000 + 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000 + 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000 + 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000 + 3 2 2 1 1 + 0.5500000000 1.0000000000 +# +S DZVP-GTH-BLYP + 2 + 3 0 1 4 2 2 + 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000 + 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000 + 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000 + 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000 + 3 2 2 1 1 + 0.6500000000 1.0000000000 +# +Cl DZVP-GTH-BLYP + 2 + 3 0 1 4 2 2 + 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000 + 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000 + 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000 + 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000 + 3 2 2 1 1 + 0.7500000000 1.0000000000 +# +Ar DZVP-GTH-BLYP + 2 + 3 0 1 4 2 2 + 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000 + 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000 + 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000 + 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000 + 3 2 2 1 1 + 0.8500000000 1.0000000000 +# +K DZVP-GTH-BLYP + 2 + 3 0 1 6 3 3 + 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000 + 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000 + 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000 + 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000 + 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000 + 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.0741000000 1.0000000000 +# +K DZVP-GTH-BLYP-CONFINED + 2 + 3 0 1 6 3 3 + 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000 + 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000 + 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000 + 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000 + 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000 + 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.0741000000 1.0000000000 +# +# Titanium +# +# Z(nuc) = 22 +# Z(eff) = 12 +# E(ref) = -57.936907 a.u. +# +Ti DZV-GTH-BLYP + 1 + 3 0 2 6 3 2 2 + 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049 + 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460 + 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080 + 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556 + 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912 + 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496 +# +# Z(nuc) = 56 +# Z(eff) = 10 +# E(ref) = -25.242058 a.u. +# +Ba SZV-GTH-BLYP + 1 + 5 0 1 3 2 1 + 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393 + 0.3546440900 1.2590856152 0.8249457612 1.0335378927 + 0.0425115800 0.0618835363 -1.1709205133 0.1096101386 +# +################################################################################ +# +# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew- +# Burke-Ernzerhof, 1996) exchange-correlation functional +# +# Shared exponents (family basis sets) +# +################################################################################ +# +# Hydrogen +# +# Z(nuc) = 1 +# Z(eff) = 1 +# E(ref) = -0.387060 a.u. (DZV) +# +H DZV-GTH-PBE + 1 + 1 0 0 4 2 + 8.4486934208 -0.0290463773 0.0000000000 + 1.8581649215 -0.1327955318 0.0000000000 + 0.5076108225 -0.4061407363 0.0000000000 + 0.1673904511 -0.5490803703 1.0000000000 +# +H DZVP-GTH-PBE + 2 + 1 0 0 4 2 + 8.4486934208 -0.0290463773 0.0000000000 + 1.8581649215 -0.1327955318 0.0000000000 + 0.5076108225 -0.4061407363 0.0000000000 + 0.1673904511 -0.5490803703 1.0000000000 + 2 1 1 1 1 + 0.7000000000 1.0000000000 +# +# Carbon +# +# Z(nuc) = 6 +# Z(eff) = 4 +# E(ref) = -5.357012 a.u. (DZV) +# +C DZVP-GTH-PBE + 2 + 2 0 1 4 2 2 + 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000 + 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000 + 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000 + 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000 + 3 2 2 1 1 + 0.6000000000 1.0000000000 +# +# Nitrogen +# +# Z(nuc) = 7 +# Z(eff) = 5 +# E(ref) = -9.642007 a.u. (DZV) +# +N DZVP-GTH-PBE + 2 + 2 0 1 4 2 2 + 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000 + 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000 + 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000 + 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000 + 3 2 2 1 1 + 0.7000000000 1.0000000000 +# +# Oxygen +# +# Z(nuc) = 8 +# Z(eff) = 6 +# E(ref) = -15.773873 a.u. (DZV) +# +O DZVP-GTH-PBE + 2 + 2 0 1 4 2 2 + 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000 + 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000 + 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000 + 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000 + 3 2 2 1 1 + 0.8000000000 1.0000000000 +# +# Magnesium +# +# Z(nuc) = 12 +# Z(eff) = 10 +# E(ref) = -63.225154 a.u. (DZV) +# +Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE + 2 + 2 0 1 6 3 3 + 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000 + 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000 + 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000 + 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000 + 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000 + 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1870000000 1.0000000000 +# +# all radii fixed to 0.18 +# +# Z(nuc) = 12 +# Z(eff) = 10 +# E(ref) = -62.588650 a.u. (DZV) +# +Mg DZV-GTH-PBE-q10-soft + 2 + 2 0 1 6 3 3 + 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000 + 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000 + 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000 + 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000 + 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000 + 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000 + 3 2 2 1 1 + 0.1870000000 1.0000000000 +# +# Z(nuc) = 12 +# Z(eff) = 2 +# E(ref) = -0.826790 a.u. (DZV) +# +Mg DZVP-GTH-PBE-q2 + 2 + 3 0 0 4 2 + 1.4682667137 0.0219081251 0.0000000000 + 0.6661420794 0.1894369669 0.0000000000 + 0.1116164481 -0.6758108328 0.0000000000 + 0.0398960535 -0.4565650195 1.0000000000 + 3 1 1 1 1 + 0.2000000000 1.0000000000 +# +# Silicon +# +# Z(nuc) = 14 +# Z(eff) = 4 +# E(ref) = -3.739451 a.u. (DZV) +# +Si DZVP-GTH-PBE + 2 + 3 0 1 4 2 2 + 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000 + 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000 + 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000 + 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000 + 3 2 2 1 1 + 0.4500000000 1.0000000000 +# +# Phosphorus +# +# Z(nuc) = 15 +# Z(eff) = 5 +# E(ref) = -6.396285 a.u. (DZV) +# +P DZVP-GTH-PBE + 2 + 3 0 1 4 2 2 + 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000 + 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000 + 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000 + 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000 + 3 2 2 1 1 + 0.5500000000 1.0000000000 +# +# Sulfur +# +# Z(nuc) = 16 +# Z(eff) = 6 +# E(ref) = -10.064918 a.u. (DZV) +# +S DZVP-GTH-PBE + 2 + 3 0 1 4 2 2 + 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000 + 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000 + 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000 + 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000 + 3 2 2 1 1 + 0.6500000000 1.0000000000 +# +# Calcium +# +# Z(nuc) = 20 +# Z(eff) = 10 +# E(ref) = -36.615304 a.u. (DZV) +# +Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE + 2 + 3 0 1 4 3 2 + 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000 + 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000 + 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000 + 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000 + 3 2 2 1 1 + 0.1088000000 1.0000000000 +# +# Basis set optimised wrt 'Au GTH-PBE-q11' +# +Au TZ-GTH + 1 + 1 0 2 6 3 3 3 + 3.333 -0.2996385052 -0.0253458759 -0.0505901975 0.047560000000 0.0233626853 -0.0684498204 -0.0411742318 -0.0069631085 -0.0874460677 + 1.582 -0.0735011750 0.0529347225 0.3174596863 -0.10200000000 -0.0112096790 0.3475804049 1.1908036284 0.7214138304 1.5934218487 + .7514 3.4198421760 0.0063068212 -1.0018695196 0.002000000 -0.1543550102 -0.9013800582 1.4081117116 1.000000000 1.2910850825 + .3568 1.000000000 -0.3216103136 1.00000000000 -0.3480000000 -0.1918211838 1.0 1.000000000 0.7172330126 1.000000000 + .1694 -7.5936501839 1.000000000 -0.4219772167 0.9589000000 1.000000000 -0.4056275576 0.6305837811 -0.1109815597 3.2469320583 + .0804 -1.4837051517 0.1624309950 1.6448580273 1.0000000000 -0.1069487306 0.4438513365 0.0688923738 -1.0201823698 -2.0909150178 +# +################################################################################ +# +# QS basis sets using as a guidance the results returned by +# http://www.emsl.pnl.gov/forms/basisform.html +# for BASIS="6-311++G(3df,3pd)" +# (i.e. a pretty good gaussian basis set) +# only polarisation / diffuse exponents are taken from this set +# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV +# for the base part +# as they're not really family basis sets, they are not optimal for performance with QS +# TZVDD3DF3PD-GTH-BLYP +# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo +# +# +#Elements References +#-------- ---------- +#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, +# J. Chem. Phys. 72, 650 (1980) +#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). +#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, +# J. Chem. Phys. 107, 5016 (1997). +#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, +# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). +#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. +# 103, 1878 (1995) +#Elements References +#-------- ---------- +#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) +#Elements Reference +#-------- ---------- +#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 +# (1983). +# +H TZVDD3DF3PD-GTH-BLYP + 6 + 1 0 0 4 3 + 8.5926819670 -0.0253743372 0.0000000000 0.0 + 1.8741624886 -0.1423057735 0.0000000000 0.0 + 0.5105244224 -0.2688793627 0.0000000000 1.0 + 0.1671584984 -0.6811381593 1.0000000000 0.0 + 2 1 1 1 1 + 3.0000 1.0 + 2 1 1 1 1 + 0.7500 1.0 + 2 1 1 1 1 + 0.1875 1.0 + 3 2 2 1 1 + 1.0000 1.0 + 1 0 0 1 1 + 0.0360 1.0 +# +He TZVDD3DF3PD-GTH-BLYP + 5 + 1 0 0 4 3 + 11.1193917922 -0.0770450237 0.0000000000 0.0 + 2.7858130727 -0.2506337219 0.0000000000 0.0 + 0.7622149528 -0.4810430873 0.0000000000 1.0 + 0.2069465438 -0.3647148361 1.0000000000 0.0 + 2 1 1 1 1 + 3.0000 1.0 + 2 1 1 1 1 + 0.7500 1.0 + 2 1 1 1 1 + 0.1875 1.0 + 3 2 2 1 1 + 2.0000 1.0 +# +Li TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 6 5 3 + 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0 + 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0 + 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0 + 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0 + 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0 + 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0 + 3 2 2 1 1 + 0.8000 1.0 + 3 2 2 1 1 + 0.2000 1.0 + 3 2 2 1 1 + 0.0500 1.0 + 4 3 3 1 1 + 0.1500 1.0 + 2 0 1 1 1 1 + 0.0074 1.0 1.0 +# +Be TZVDD3DF3PD-GTH-BLYP + 6 + 1 0 1 6 5 3 + 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0 + 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0 + 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0 + 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0 + 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0 + 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0 + 3 2 2 1 1 + 1.02000 1.0 + 3 2 2 1 1 + 0.25500 1.0 + 3 2 2 1 1 + 0.06375 1.0 + 4 3 3 1 1 + 0.26000 1.0 + 2 0 1 1 1 1 + 0.0207 1.0 1.0 + +# +B TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 4 3 3 + 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0 + 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0 + 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0 + 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0 + 3 2 2 1 1 + 1.60400 1.0 + 3 2 2 1 1 + 0.40100 1.0 + 3 2 2 1 1 + 0.10025 1.0 + 4 3 3 1 1 + 0.50000 1.0 + 2 0 1 1 1 1 + 0.03150 1.0 1.0 +# +C TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 4 3 3 + 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0 + 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0 + 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0 + 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0 + 3 2 2 1 1 + 2.50400 1.0 + 3 2 2 1 1 + 0.62600 1.0 + 3 2 2 1 1 + 0.15650 1.0 + 4 3 3 1 1 + 0.80000 1.0 + 2 0 1 1 1 1 + 0.04380 1.0 1.0 + +# +N TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 4 3 3 + 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0 + 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0 + 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0 + 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0 + 3 2 2 1 1 + 3.65200 1.0 + 3 2 2 1 1 + 0.91300 1.0 + 3 2 2 1 1 + 0.22825 1.0 + 4 3 3 1 1 + 1.00000 1.0 + 2 0 1 1 1 1 + 0.06390 1.0 1.0 +# +O TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 4 3 3 + 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0 + 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0 + 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0 + 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0 + 3 2 2 1 1 + 5.16000 1.0 + 3 2 2 1 1 + 1.29200 1.0 + 3 2 2 1 1 + 0.33250 1.0 + 4 3 3 1 1 + 1.40000 1.0 + 2 0 1 1 1 1 + 0.08450 1.0 1.0 +# +F TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 4 3 3 + 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0 + 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0 + 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0 + 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0 + 3 2 2 1 1 + 7.00000 1.0 + 3 2 2 1 1 + 1.75000 1.0 + 3 2 2 1 1 + 0.43750 1.0 + 4 3 3 1 1 + 1.85000 1.0 + 2 0 1 1 1 1 + 0.10760 1.0 1.0 +# +Ne TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 4 3 3 + 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0 + 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0 + 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0 + 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0 + 3 2 2 1 1 + 9.21600 1.0 + 3 2 2 1 1 + 2.30400 1.0 + 3 2 2 1 1 + 0.57600 1.0 + 4 3 3 1 1 + 2.50000 1.0 + 2 0 1 1 1 1 + 0.13000 1.0 1.0 +# +Na TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 6 5 5 + 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0 + 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0 + 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0 + 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0 + 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0 + 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0 + 3 2 2 1 1 + 0.70000 1.0 + 3 2 2 1 1 + 0.17500 1.0 + 3 2 2 1 1 + 0.04375 1.0 + 4 3 3 1 1 + 0.15000 1.0 + 2 0 1 1 1 1 + 0.00760 1.0 1.0 + +# +Mg TZVDD3DF3PD-GTH-BLYP + 6 + 2 0 1 6 5 5 + 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0 + 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0 + 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0 + 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0 + 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0 + 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0 + 3 2 2 1 1 + 0.70000 1.0 + 3 2 2 1 1 + 0.17500 1.0 + 3 2 2 1 1 + 0.04375 1.0 + 4 3 3 1 1 + 0.20000 1.0 + 2 0 1 1 1 1 + 0.01460 1.0 1.0 + +# +Al TZVDD3DF3PD-GTH-BLYP + 6 + 3 0 1 4 3 3 + 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0 + 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0 + 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0 + 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0 + 3 2 2 1 1 + 1.30000 1.0 + 3 2 2 1 1 + 0.32500 1.0 + 3 2 2 1 1 + 0.08125 1.0 + 4 3 3 1 1 + 0.25000 1.0 + 2 0 1 1 1 1 + 0.03180 1.0 1.0 +# +Si TZVDD3DF3PD-GTH-BLYP + 6 + 3 0 1 4 3 3 + 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0 + 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0 + 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0 + 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0 + 3 2 2 1 1 + 1.80000 1.0 + 3 2 2 1 1 + 0.45000 1.0 + 3 2 2 1 1 + 0.11250 1.0 + 4 3 3 1 1 + 0.32000 1.0 + 2 0 1 1 1 1 + 0.03310 1.0 1.0 +# +P TZVDD3DF3PD-GTH-BLYP + 6 + 3 0 1 4 3 3 + 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0 + 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0 + 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0 + 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0 + 3 2 2 1 1 + 2.20000 1.0 + 3 2 2 1 1 + 0.55000 1.0 + 3 2 2 1 1 + 0.13750 1.0 + 4 3 3 1 1 + 0.45000 1.0 + 2 0 1 1 1 1 + 0.03480 1.0 1.0 +# +S TZVDD3DF3PD-GTH-BLYP + 6 + 3 0 1 4 3 3 + 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0 + 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0 + 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0 + 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0 + 3 2 2 1 1 + 2.60000 1.0 + 3 2 2 1 1 + 0.65000 1.0 + 3 2 2 1 1 + 0.16250 1.0 + 4 3 3 1 1 + 0.55000 1.0 + 2 0 1 1 1 1 + 0.04050 1.0 1.0 +# +Cl TZVDD3DF3PD-GTH-BLYP + 6 + 3 0 1 4 3 3 + 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0 + 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0 + 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0 + 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0 + 3 2 2 1 1 + 3.00000 1.0 + 3 2 2 1 1 + 0.75000 1.0 + 3 2 2 1 1 + 0.18750 1.0 + 4 3 3 1 1 + 0.70000 1.0 + 2 0 1 1 1 1 + 0.04830 1.0 1.0 +# +Ar TZVDD3DF3PD-GTH-BLYP + 6 + 3 0 1 4 3 3 + 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0 + 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0 + 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0 + 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0 + 3 2 2 1 1 + 3.40000 1.0 + 3 2 2 1 1 + 0.85000 1.0 + 3 2 2 1 1 + 0.21250 1.0 + 4 3 3 1 1 + 0.85000 1.0 + 2 0 1 1 1 1 + 0.06000 1.0 1.0 diff --git a/tests/static/cp2k/GTH_POTENTIALS b/tests/static/cp2k/GTH_POTENTIALS new file mode 100644 index 00000000..5a5f417b --- /dev/null +++ b/tests/static/cp2k/GTH_POTENTIALS @@ -0,0 +1,3256 @@ +################################################################################ +# +# Potential data base file for CP2K (Quickstep) +# +# History: - Creation (12.12.1999, Matthias Krack) +# - Electronic configurations added (11.05.2000,MK) +# - GTH-PP for first-row transition metal added (18.03.2003,MK) +# - Automatic update (16.12.2003,MK) +# - Last update (14.03.11,MK) +# +################################################################################ +# +# Pseudopotentials of Goedecker, Teter and Hutter (GTH) +# ----------------------------------------------------- +# +# Literature: - S. Goedecker, M. Teter, and J. Hutter, +# Phys. Rev. B 54, 1703 (1996) +# - C. Hartwigsen, S. Goedecker, and J. Hutter, +# Phys. Rev. B 58, 3641 (1998) +# - M. Krack, +# Theor. Chem. Acc. 114, 145 (2005) +# +# GTH-potential format: +# +# Element symbol Name of the potential Alias names +# n_elec(s) n_elec(p) n_elec(d) ... +# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) +# nprj +# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) +# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) +# . . . +# . . . +# . . . +# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), +# i=1,nprj_ppnl(nprj)) +# +# n_elec : Number of electrons for each angular momentum quantum number +# (electronic configuration -> s p d ...) +# r_loc : Radius for the local part defined by the Gaussian function +# exponent alpha_erf +# nexp_ppl : Number of the local pseudopotential functions +# cexp_ppl : Coefficients of the local pseudopotential functions +# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) +# r : Radius of the non-local part for angular momentum quantum number l +# defined by the Gaussian function exponents alpha_prj_ppnl +# nprj_ppnl: Number of the non-local projectors for the angular momentum +# quantum number l +# hprj_ppnl: Coefficients of the non-local projector functions +# +################################################################################ +# +# BLYP functional +# +################################################################################ +# +H GTH-BLYP-q1 + 1 + 0.20000000 2 -4.19596147 0.73049821 + 0 +# +He GTH-BLYP-q2 + 2 + 0.20000000 2 -9.14737128 1.71197792 + 0 +# +Li GTH-BLYP-q3 + 3 + 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 + 0 +# +Be GTH-BLYP-q4 + 4 + 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 + 0 +# +B GTH-BLYP-q3 + 2 1 + 0.42407181 2 -6.10890761 0.98586957 + 2 + 0.37086003 1 6.34339578 + 0.34936716 0 +# +C GTH-BLYP-q4 + 2 2 + 0.33806609 2 -9.13626871 1.42925956 + 2 + 0.30232223 1 9.66551228 + 0.28637912 0 +# +N GTH-BLYP-q5 + 2 3 + 0.28287094 2 -12.73646720 1.95107926 + 2 + 0.25523449 1 13.67893172 + 0.24313253 0 +# +O GTH-BLYP-q6 + 2 4 + 0.24342026 2 -16.99189235 2.56614206 + 2 + 0.22083140 1 18.38885102 + 0.21720070 0 +# +F GTH-BLYP-q7 + 2 5 + 0.21384014 2 -21.90241518 3.27597572 + 2 + 0.19459028 1 23.79658295 + 0.18786326 0 +# +Ne GTH-BLYP-q8 + 2 6 + 0.19000000 2 -28.61959769 4.15549516 + 2 + 0.17823784 2 27.95784886 0.83365601 + -1.07624528 + 0.15276372 1 0.33116999 +# +Na GTH-BLYP-q9 + 3 6 + 0.23396502 2 -2.68948346 -0.50947770 + 2 + 0.14977690 1 32.85715860 + 0.12319901 1 -13.99900802 +# +Mg GTH-BLYP-q10 + 4 6 + 0.20098403 2 -19.33029317 2.86005812 + 2 + 0.14107967 1 40.67473040 + 0.10456134 1 -10.73617094 +# +Mg GTH-BLYP-q2 + 2 + 0.61697665 1 -3.24611921 + 2 + 0.60092845 2 3.64729616 -0.76401307 + 0.98633664 + 0.70217751 1 0.94952736 +# +Al GTH-BLYP-q3 + 2 1 + 0.45000000 1 -7.66683204 + 2 + 0.49773601 2 6.46303151 -1.58386957 + 2.04476682 + 0.56545785 1 1.81826715 +# +Si GTH-BLYP-q4 + 2 2 + 0.44000000 1 -6.25958674 + 2 + 0.44465247 2 8.31460936 -2.33277947 + 3.01160535 + 0.50279207 1 2.33241791 +# +P GTH-BLYP-q5 + 2 3 + 0.43000000 1 -5.92953335 + 2 + 0.40286945 2 10.41483915 -3.13168757 + 4.04299126 + 0.45245811 1 2.95358263 +# +S GTH-BLYP-q6 + 2 4 + 0.42000000 1 -5.98880045 + 2 + 0.36973266 2 12.55648450 -3.91290459 + 5.05153810 + 0.41287571 1 3.58772114 +# +Cl GTH-BLYP-q7 + 2 5 + 0.41000000 1 -6.35705212 + 2 + 0.34311864 2 14.68134781 -4.64034312 + 5.99065720 + 0.38113517 1 4.22292428 +# +Ar GTH-BLYP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.32154985 2 16.80099893 -5.32871056 + 6.87933576 + 0.35544413 1 4.87719604 +# +K GTH-BLYP-q9 + 3 6 + 0.40000000 2 -2.88013377 -1.21143500 + 2 + 0.30634684 2 17.51002284 -5.61037883 + 7.24296793 + 0.32105825 2 6.90321066 -2.19925814 + 2.60219733 +# +Ca GTH-BLYP-q10 + 4 6 + 0.39000000 2 -4.03561119 -1.61257448 + 3 + 0.28936507 2 20.42566030 -7.23674813 + 9.34260166 + 0.31177925 2 7.53169389 -2.08537690 + 2.46745122 + 0.69141876 1 0.05522276 +# +Sc GTH-BLYP-q11 + 4 6 1 + 0.37687548 2 9.84009747 -1.16586015 + 3 + 0.35998897 2 3.30610316 2.54796421 + -3.28940766 + 0.22099375 2 -0.43488219 6.46425824 + -7.64861350 + 0.23338021 1 -10.13403863 +# +Ti GTH-BLYP-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087502 + -10.49616087 + 0.24331694 1 -9.40665268 +# +V GTH-BLYP-q13 + 4 6 3 + 0.37500000 2 7.09567441 -0.32225919 + 3 + 0.32984260 2 1.99203993 4.73916314 + -6.11823331 + 0.24621323 2 -5.54974480 8.76420181 + -10.36994343 + 0.24115328 1 -9.44436162 +# +Cr GTH-BLYP-q14 + 3 6 5 + 0.37000000 2 5.81498098 -0.67571792 + 3 + 0.31671447 2 2.60698311 5.06715750 + -6.54167220 + 0.23961307 2 -4.66668172 7.57290229 + -8.96037883 + 0.22092939 1 -11.18989241 +# +Mn GTH-BLYP-q15 + 4 6 5 + 0.36500000 2 6.17870291 -0.44450988 + 3 + 0.29784355 2 1.69433567 6.39053422 + -8.25014420 + 0.24582549 2 -6.53742440 7.84591162 + -9.28340782 + 0.22244655 1 -11.66961579 +# +Fe GTH-BLYP-q16 + 4 6 6 + 0.36000000 2 7.01102510 -0.22274667 + 3 + 0.27620533 2 0.61149598 7.99235733 + -10.31808895 + 0.24713005 2 -8.71055592 8.68416924 + -10.27524761 + 0.22353398 1 -12.41150401 +# +Co GTH-BLYP-q17 + 4 6 7 + 0.35500000 2 3.43297847 0.61491331 + 3 + 0.27555403 2 0.19362864 9.18128009 + -11.85298162 + 0.24312795 2 -8.92204873 9.23263048 + -10.92419570 + 0.22362456 1 -11.75878279 +# +Ni GTH-BLYP-q18 + 4 6 8 + 0.35000000 2 4.07602942 0.23312841 + 3 + 0.25714683 2 0.09878517 10.14864210 + -13.10184061 + 0.24975271 2 -8.34861501 7.26677120 + -8.59815964 + 0.21247761 1 -13.67293293 +# +Cu GTH-BLYP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.43078178 3 10.29852604 -6.05837033 1.70054574 + 10.58726032 -4.39079021 + 3.48508169 + 0.55080544 2 2.74458701 -0.86295510 + 1.02106225 + 0.26558610 1 -12.66158247 +# +Zn GTH-BLYP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39855016 3 11.95945993 -8.66522085 2.80807710 + 15.75408976 -7.25042390 + 5.75484556 + 0.54556247 2 2.51050004 -0.44032483 + 0.52099937 + 0.25168465 1 -14.32309848 +# +Ga GTH-BLYP-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.39467346 3 12.48450375 -7.17987436 1.92607131 + 12.40193316 -4.97309473 + 3.94727157 + 0.58027448 2 1.59145844 0.32153951 + -0.38045068 + 0.23867979 1 -16.11979876 +# +Ge GTH-BLYP-q4 + 2 2 + 0.54000000 0 + 3 + 0.42737427 3 7.55651469 -0.07090242 -1.72596317 + -2.71574467 4.45641774 + -3.53717192 + 0.57489897 2 0.80056266 0.71307408 + -0.84372063 + 0.78547258 1 0.21870790 +# +As GTH-BLYP-q5 + 2 3 + 0.52000000 0 + 3 + 0.45698284 3 5.57976394 0.11777254 -0.99243898 + -1.76624582 2.56246643 + -2.03389468 + 0.55494716 2 1.00097684 0.68325082 + -0.80843328 + 0.68498074 1 0.34818137 +# +Se GTH-BLYP-q6 + 2 4 + 0.51000000 0 + 3 + 0.43367514 3 6.43369922 -0.22063995 -1.17545323 + -1.62702987 3.03500718 + -2.40896227 + 0.47248310 2 2.23970327 0.40191857 + -0.47555647 + 0.60911821 1 0.49494679 +# +Br GTH-BLYP-q7 + 2 5 + 0.50000000 0 + 3 + 0.43612268 3 6.23128313 0.21889262 -1.12467641 + -2.11187548 2.90390201 + -2.30490077 + 0.45379296 2 2.46574310 0.49636818 + -0.58731075 + 0.53315603 1 0.74724056 +# +Kr GTH-BLYP-q8 + 2 6 + 0.50000000 0 + 3 + 0.42362066 3 6.37382917 0.49858632 -1.41991709 + -2.95316749 3.66621015 + -2.90996409 + 0.43391338 2 2.63230352 0.64517712 + -0.76338386 + 0.51315369 1 0.70954468 +# +Sr GTH-BLYP-q10 + 4 6 + 0.48000000 2 6.75494554 -1.12140847 + 3 + 0.27574829 2 20.90591056 -7.66251431 + 9.89226343 + 0.27951874 2 11.83709620 -11.14034857 + 13.18143819 + 0.53145306 1 0.32212393 +# +Y GTH-BLYP-q11 + 4 6 1 + 0.47500000 2 12.12173196 -2.23590662 + 3 + 0.24768420 2 22.15257967 -7.66355161 + 9.89360259 + 0.29467778 2 5.85308697 -5.77308732 + 6.83080904 + 0.45213814 2 1.12663777 -1.27929123 + 1.45057990 +# +Zr GTH-BLYP-q12 + 4 6 2 + 0.47000000 2 7.68287419 -1.83482397 + 3 + 0.26098833 2 22.58608773 -8.39346102 + 10.83591158 + 0.28950143 2 8.50003567 -5.29014738 + 6.25938680 + 0.57680903 2 0.04082300 0.26426022 + -0.29964293 +# +Ru GTH-BLYP-q16 + 3 6 7 + 0.43000000 2 26.85974124 -5.05749455 + 3 + 0.33894617 2 -0.50446833 3.70095133 + -4.77790762 + 0.42823486 2 0.15024145 -1.32523126 + 1.56803477 + 0.43752832 2 1.52972881 -2.96335285 + 3.36012630 +# +Rh GTH-BLYP-q17 + 3 6 8 + 0.42000000 2 27.21859006 -5.26666561 + 3 + 0.33775970 2 -0.37805742 3.85156484 + -4.97234883 + 0.40476998 2 -0.26519119 -0.79135076 + 0.93633885 + 0.43219447 2 1.68856873 -3.13689837 + 3.55690842 +# +Pd GTH-BLYP-q18 + 2 6 10 + 0.41000000 2 26.65379780 -4.86862194 + 3 + 0.33643267 2 -0.66218232 4.36901475 + -5.64037379 + 0.41121734 2 -0.16335747 -0.94666822 + 1.12011294 + 0.44038158 2 1.64374463 -3.09751466 + 3.51225149 +# +Ag GTH-BLYP-q11 + 1 0 10 + 0.57000000 1 0.27329871 + 3 + 0.53113691 3 9.45447859 -4.73986410 0.59512748 + 7.08711317 -1.53661256 + 1.21964841 + 0.62572123 2 3.90619533 -1.71774975 + 2.03246891 + 0.40832785 2 -2.77610164 -0.36178338 + 0.41022380 +# +Te GTH-BLYP-q6 + 2 4 + 0.57500000 1 8.54112001 + 3 + 0.57657850 3 1.45132840 0.97095302 -0.49085149 + -2.05186498 1.26737311 + -1.00594622 + 0.60434855 2 0.70106128 0.40189978 + -0.47553423 + 0.79625711 1 0.38178821 +# +I GTH-BLYP-q7 + 2 5 + 0.56000000 1 13.73638610 + 3 + 0.58939001 3 0.21393489 0.88456526 -0.02067022 + -1.17558896 0.05337028 + -0.04236135 + 0.54232717 2 0.28721066 0.46932671 + -0.55531485 + 0.77040507 1 0.30709615 +# +Ba GTH-BLYP-q10 + 4 6 + 0.54000000 2 24.53545105 -2.47807384 + 4 + 0.48569784 2 0.09387924 1.15171729 + -1.48686063 + 0.39622579 2 0.84537359 -1.74106987 + 2.06006165 + 0.66014281 1 0.42755776 + 0.30049122 1 -19.65179380 +# +Ba GTH-BLYP-q2 + 2 + 1.20000000 0 + 3 + 1.03638675 3 1.42164527 -0.44534139 -0.07451309 + 0.45373771 0.19239197 + -0.15270639 + 1.25440147 2 0.73041014 -0.29211206 + 0.34563165 + 0.87881774 1 -0.85472852 +# +W GTH-BLYP-q14 + 4 6 4 + 0.54000000 2 6.68380890 -0.31709158 + 3 + 0.39238521 3 -1.92936041 4.30955402 2.23540296 + -1.92772713 -5.77178561 + 4.58121281 + 0.39242369 2 -5.22265341 6.11414396 + -7.23435270 + 0.37281208 2 -6.46250589 7.70934709 + -8.74157793 +# +Au GTH-BLYP-q11 + 1 0 10 + 0.59000000 1 10.81589381 + 3 + 0.52572747 2 6.71867015 -2.66620610 + 3.44205728 + 0.60526597 2 4.32132354 -4.09465015 + 4.84485539 + 0.43903160 2 -7.45153985 3.06802476 + -3.47881309 +# +################################################################################ +# +# BP functional +# +################################################################################ +# +H GTH-BP-q1 + 1 + 0.20000000 2 -4.18576872 0.72693955 + 0 +# +He GTH-BP-q2 + 2 + 0.20000000 2 -9.13007508 1.70547521 + 0 +# +Li GTH-BP-q3 + 3 + 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 + 0 +# +Be GTH-BP-q4 + 4 + 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 + 0 +# +B GTH-BP-q3 + 2 1 + 0.41689069 2 -5.92229378 0.92456157 + 2 + 0.37107711 1 6.29599634 + 0.35853552 0 +# +C GTH-BP-q4 + 2 2 + 0.33679692 2 -8.86848685 1.35447596 + 2 + 0.30241022 1 9.62271161 + 0.28961690 0 +# +N GTH-BP-q5 + 2 3 + 0.28309178 2 -12.45088915 1.87519554 + 2 + 0.25528977 1 13.63656889 + 0.24443710 0 +# +O GTH-BP-q6 + 2 4 + 0.24401839 2 -16.70590802 2.49292672 + 2 + 0.22086487 1 18.34759371 + 0.21290362 0 +# +F GTH-BP-q7 + 2 5 + 0.21448854 2 -21.61832219 3.20543202 + 2 + 0.19461036 1 23.75712327 + 0.18640875 0 +# +Ne GTH-BP-q8 + 2 6 + 0.19000000 2 -27.05603079 4.33563519 + 2 + 0.17609718 2 28.15075707 0.83365601 + -1.07624528 + 0.19349680 1 -0.24066336 +# +Na GTH-BP-q1 + 1 + 0.75473588 1 -2.13985326 + 2 + 0.72207334 2 2.08932802 -0.33891173 + 0.43753317 + 0.87531990 1 0.49722485 +# +Na GTH-BP-q9 + 3 6 + 0.21033221 2 1.69258850 0.50357981 + 2 + 0.13173054 1 40.12933608 + 0.14067337 1 -12.69190352 +# +Mg GTH-BP-q10 + 4 6 + 0.20344528 2 -19.14863290 2.82311627 + 2 + 0.14101308 1 40.61528144 + 0.10485644 1 -10.81236006 +# +Al GTH-BP-q3 + 2 1 + 0.45000000 1 -7.51792352 + 2 + 0.48626591 2 6.97775636 -1.91568248 + 2.47313545 + 0.56192765 1 1.85584177 +# +Si GTH-BP-q4 + 2 2 + 0.44000000 1 -6.31784112 + 2 + 0.43603553 2 8.90462481 -2.69406309 + 3.47802049 + 0.49841919 1 2.41937486 +# +P GTH-BP-q5 + 2 3 + 0.43000000 1 -5.89229627 + 2 + 0.39681575 2 10.93288778 -3.45803253 + 4.46430080 + 0.44912129 1 3.03004831 +# +S GTH-BP-q6 + 2 4 + 0.42000000 1 -6.03304243 + 2 + 0.36545997 2 13.05126503 -4.21706733 + 5.44421051 + 0.41024550 1 3.67822896 +# +Cl GTH-BP-q7 + 2 5 + 0.41000000 1 -6.39460178 + 2 + 0.34001772 2 15.11347341 -4.90811514 + 6.33634940 + 0.37914105 1 4.30633607 +# +Ar GTH-BP-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31922565 2 17.15805529 -5.55332249 + 7.16930851 + 0.35391145 1 4.94347383 +# +K GTH-BP-q9 + 3 6 + 0.40000000 2 -3.20803677 -1.13958016 + 2 + 0.30531669 2 17.82113209 -5.62459155 + 7.26131647 + 0.31728644 2 7.27073764 -2.45836276 + 2.90877405 +# +Ca GTH-BP-q10 + 4 6 + 0.39000000 2 -5.15066460 -1.27635919 + 3 + 0.29180561 2 20.37501847 -6.39225402 + 8.25236446 + 0.30585091 2 8.08679088 -2.35194765 + 2.78286199 + 0.69084590 1 0.05057463 +# +Sc GTH-BP-q11 + 4 6 1 + 0.38500000 2 8.15113811 -0.54578786 + 3 + 0.36408582 2 2.63374349 3.01189542 + -3.88834027 + 0.24337293 2 -2.59643301 7.97785436 + -9.43952457 + 0.25316272 1 -8.16168667 +# +Ti GTH-BP-q12 + 4 6 2 + 0.38000000 2 8.75240544 -0.72051287 + 3 + 0.33725619 2 2.57793688 3.67192953 + -4.74044064 + 0.24244686 2 -4.63571761 8.84700754 + -10.46792049 + 0.24327738 1 -9.40815808 +# +V GTH-BP-q13 + 4 6 3 + 0.37500000 2 7.15179161 -0.34356487 + 3 + 0.32978741 2 1.96706044 4.72624160 + -6.10155167 + 0.24617385 2 -5.58236403 8.79691014 + -10.40864444 + 0.24115908 1 -9.44742960 +# +Cr GTH-BP-q14 + 3 6 5 + 0.37000000 2 5.65864275 -0.68098927 + 3 + 0.31450745 2 2.82535174 5.00194988 + -6.45748952 + 0.24079099 2 -4.43722064 7.25268232 + -8.58148945 + 0.22035720 1 -11.18549799 +# +Mn GTH-BP-q15 + 4 6 5 + 0.36500000 2 6.08697327 -0.45767880 + 3 + 0.29664936 2 1.82641604 6.37301365 + -8.22752524 + 0.24691092 2 -6.51555304 7.91051030 + -9.35984202 + 0.22235797 1 -11.61828411 +# +Fe GTH-BP-q16 + 4 6 6 + 0.36000000 2 6.76627078 -0.22960467 + 3 + 0.27801949 2 0.64092335 7.90310889 + -10.20286971 + 0.25211093 2 -7.91342590 7.66613465 + -9.07069285 + 0.22286543 1 -12.38774903 +# +Co GTH-BP-q17 + 4 6 7 + 0.35500000 2 3.11870813 0.60978675 + 3 + 0.27344715 2 0.60869990 9.05959793 + -11.69589063 + 0.24486485 2 -8.73194160 9.19441838 + -10.87898254 + 0.22321373 1 -11.65940289 +# +Ni GTH-BP-q18 + 4 6 8 + 0.35000000 2 1.98092026 0.67873534 + 3 + 0.26151729 2 0.64051423 9.97129765 + -12.87288991 + 0.22299669 2 -11.03584887 12.32415881 + -14.58214136 + 0.21531615 1 -12.60737765 +# +Cu GTH-BP-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42826021 3 9.92997278 -6.73378071 2.06123370 + 12.04587038 -5.32208253 + 4.22427205 + 0.56179993 2 2.52706517 -0.76026621 + 0.89955911 + 0.26481830 1 -12.79028986 +# +Zn GTH-BP-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.39853504 3 11.71430184 -8.95271466 3.10389577 + 16.60639177 -8.01422441 + 6.36109342 + 0.54277993 2 2.59454952 -0.56410898 + 0.66746275 + 0.25119891 1 -14.42369639 +# +Ga GTH-BP-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.39614555 3 12.22933993 -7.15254431 2.02087227 + 12.52084398 -5.21786976 + 4.14155572 + 0.57682875 2 1.65710194 0.27257669 + -0.32251709 + 0.23837295 1 -16.19719645 +# +Ge GTH-BP-q4 + 2 2 + 0.54000000 0 + 3 + 0.42652691 3 7.46008807 -0.10148543 -1.79977798 + -2.79632198 4.64700676 + -3.68844727 + 0.57081829 2 0.83232240 0.67204801 + -0.79517793 + 0.80229340 1 0.20140599 +# +As GTH-BP-q5 + 2 3 + 0.52000000 0 + 3 + 0.45615688 3 5.51837021 0.17312741 -1.14220882 + -2.08130930 2.94917048 + -2.34083150 + 0.55642685 2 0.96871581 0.69251828 + -0.81939868 + 0.70085191 1 0.31310326 +# +Se GTH-BP-q6 + 2 4 + 0.51000000 0 + 3 + 0.43378134 3 6.42760223 -0.11666018 -1.25092543 + -1.88402272 3.22987558 + -2.56363426 + 0.47287696 2 2.19350862 0.46354749 + -0.54847679 + 0.61779280 1 0.45787624 +# +Br GTH-BP-q7 + 2 5 + 0.50000000 0 + 3 + 0.43844329 3 6.02809057 0.36950836 -1.26583607 + -2.53591576 3.26837467 + -2.59419197 + 0.45265302 2 2.45444938 0.55326441 + -0.65463128 + 0.57270080 1 0.53453193 +# +Kr GTH-BP-q8 + 2 6 + 0.50000000 0 + 3 + 0.42201160 3 6.43640090 0.55484448 -1.49019203 + -3.14009866 3.84765927 + -3.05398486 + 0.43381353 2 2.58759250 0.72129118 + -0.85344324 + 0.54760510 1 0.52878835 +# +Zr GTH-BP-q12 + 4 6 2 + 0.47000000 2 7.71710396 -1.87349588 + 3 + 0.26012850 2 23.33316266 -8.48756302 + 10.95739674 + 0.28909449 2 8.57471103 -5.33803887 + 6.31605277 + 0.57923104 2 0.03180631 0.27415481 + -0.31086233 +# +Ru GTH-BP-q16 + 3 6 7 + 0.43000000 2 14.95348689 -0.02426473 + 3 + 0.35723814 2 -1.36117090 5.92761103 + -7.65251293 + 0.36153743 2 -4.67111662 4.55280704 + -5.38695393 + 0.47093469 2 0.51873585 -2.29176040 + 2.59861204 +# +Te GTH-BP-q6 + 2 4 + 0.57500000 1 8.45045608 + 3 + 0.57841719 3 1.43632249 1.01620377 -0.52198665 + -2.16092478 1.34776374 + -1.06975431 + 0.60416533 2 0.67900355 0.42745229 + -0.50576837 + 0.80633893 1 0.35636810 +# +Cs GTH-BP-q1 + 1 + 1.20000000 0 + 3 + 1.15311277 3 0.93256439 0.00814108 -0.14921814 + -0.25321342 0.38527959 + -0.30580619 + 1.29745832 2 0.63229903 -0.43114835 + 0.51014161 + 1.01147944 1 -0.69777439 +# +Cs GTH-BP-q9 + 3 6 + 0.54000000 2 33.18925821 -2.80669630 + 4 + 0.44888547 2 -3.15382781 3.31288554 + -4.27691685 + 0.36087547 2 -5.24766705 3.25354824 + -3.84965020 + 0.76171895 1 0.18517971 + 0.33862935 1 -16.82118432 +# +################################################################################ +# +# HCTH120 functional +# +################################################################################ +# +H GTH-HCTH120-q1 + 1 + 0.20000000 2 -4.17956174 0.72571934 + 0 +# +C GTH-HCTH120-q4 + 2 2 + 0.33476327 2 -8.73799634 1.35592059 + 2 + 0.30224259 1 9.60562026 + 0.29150776 0 +# +N GTH-HCTH120-q5 + 2 3 + 0.28289705 2 -12.19488993 1.83989918 + 2 + 0.25526540 1 13.60420273 + 0.24618482 0 +# +O GTH-HCTH120-q6 + 2 4 + 0.24476117 2 -16.35853832 2.42680904 + 2 + 0.22092765 1 18.29885210 + 0.21259318 0 +# +F GTH-HCTH120-q7 + 2 5 + 0.21555878 2 -21.21402136 3.11524496 + 2 + 0.19472662 1 23.68789289 + 0.18667491 0 +# +P GTH-HCTH120-q5 + 2 3 + 0.43000000 1 -5.55967117 + 2 + 0.39982658 2 10.60103244 -3.26897992 + 4.22023493 + 0.45131904 1 2.95015425 +# +Ar GTH-HCTH120-q8 + 2 6 + 0.40000000 1 -7.01660399 + 2 + 0.31726372 2 17.43470209 -5.68655497 + 7.34131090 + 0.35199759 1 4.99753699 +# +################################################################################ +# +# HCTH407 functional +# +################################################################################ +# +H GTH-HCTH407-q1 + 1 + 0.20000000 2 -4.17855435 0.72595112 + 0 +# +C GTH-HCTH407-q4 + 2 2 + 0.33895449 2 -8.64070432 1.35762517 + 2 + 0.30236220 1 9.59681173 + 0.29159277 0 +# +N GTH-HCTH407-q5 + 2 3 + 0.28580927 2 -12.16723704 1.85814414 + 2 + 0.25533910 1 13.60665370 + 0.24645801 0 +# +O GTH-HCTH407-q6 + 2 4 + 0.24634413 2 -16.39807931 2.45634724 + 2 + 0.22101140 1 18.29754812 + 0.21441275 0 +# +################################################################################ +# +# PADE functional +# +################################################################################ +# +H GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.20000000 2 -4.18023680 0.72507482 + 0 +# +He GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.20000000 2 -9.11202340 1.69836797 + 0 +# +Li GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.78755305 2 -1.89261247 0.28605968 + 2 + 0.66637518 1 1.85881111 + 1.07930561 1 -0.00589504 +# +Li GTH-PADE-q3 GTH-LDA-q3 + 3 + 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 + 0 +# +Be GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.73900865 2 -2.59295078 0.35483893 + 2 + 0.52879656 1 3.06166591 + 0.65815348 1 0.09246196 +# +Be GTH-PADE-q4 GTH-LDA-q4 + 4 + 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 + 0 +# +B GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.43392956 2 -5.57864173 0.80425145 + 2 + 0.37384326 1 6.23392822 + 0.36039317 0 +# +C GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.34883045 2 -8.51377110 1.22843203 + 2 + 0.30455321 1 9.52284179 + 0.23267730 0 +# +N GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.28917923 2 -12.23481988 1.76640728 + 2 + 0.25660487 1 13.55224272 + 0.27013369 0 +# +O GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.24762086 2 -16.58031797 2.39570092 + 2 + 0.22178614 1 18.26691718 + 0.25682890 0 +# +F GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.21852465 2 -21.30736112 3.07286942 + 2 + 0.19556721 1 23.58494211 + 0.17426832 0 +# +Ne GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.19000000 2 -27.69285182 4.00590585 + 2 + 0.17948804 2 28.50609828 0.41682800 + -1.07624528 + 0.21491271 1 -0.00008991 +# +Na GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.88550938 1 -1.23886713 + 2 + 0.66110390 2 1.84727135 -0.22540903 + 0.58200362 + 0.85711928 1 0.47113258 +# +Na GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.24631780 2 -7.54559253 1.12599671 + 2 + 0.14125125 1 36.55698653 + 0.13966840 1 -10.39208332 +# +Mg GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.21094954 2 -19.41900751 2.87133099 + 2 + 0.14154696 1 40.31662629 + 0.10546902 1 -10.89111329 +# +Mg GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.65181169 1 -2.86429746 + 2 + 0.55647814 2 2.97095712 -0.51508390 + 1.32994091 + 0.67756881 1 1.04988101 +# +Al GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.45000000 1 -8.49135116 + 2 + 0.46010427 2 5.08833953 -1.03784325 + 2.67969975 + 0.53674439 1 2.19343827 +# +Si GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.44000000 1 -7.33610297 + 2 + 0.42273813 2 5.90692831 -1.26189397 + 3.25819622 + 0.48427842 1 2.72701346 +# +P GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.43000000 1 -6.65421981 + 2 + 0.38980284 2 6.84213556 -1.49369090 + 3.85669332 + 0.44079585 1 3.28260592 +# +S GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.42000000 1 -6.55449184 + 2 + 0.36175665 2 7.90530250 -1.73188130 + 4.47169830 + 0.40528502 1 3.86657900 +# +Cl GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.41000000 1 -6.86475431 + 2 + 0.33820832 2 9.06223968 -1.96193036 + 5.06568240 + 0.37613709 1 4.46587640 +# +Ar GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31738081 2 10.24948699 -2.16984522 + 5.60251627 + 0.35161921 1 4.97880101 +# +K GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.95000000 0 + 3 + 0.95536395 3 0.91461200 -0.11136800 -0.07324712 + 0.28755094 0.18912326 + -0.30022386 + 1.08641063 2 0.31546177 -0.02881726 + 0.06819410 + 0.72060608 1 -1.52951361 +# +K GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.40000000 2 -4.98934751 -0.75604821 + 2 + 0.29482550 2 11.23870466 -2.73733893 + 7.06777871 + 0.32235865 2 5.25670239 -0.39677748 + 0.93894690 +# +Ca GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.39000000 2 -4.92814602 -1.23285409 + 3 + 0.28190948 2 12.35233956 -2.96571964 + 7.65745518 + 0.31034528 2 5.72242348 -0.39028860 + 0.92359141 + 0.90433011 1 0.01680633 +# +Ca GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.80000000 0 + 3 + 0.66973721 3 1.64501442 -0.59004546 0.07221571 + 1.52349082 -0.18646017 + 0.29599634 + 0.94647402 2 0.58547893 -0.05338365 + 0.12632878 + 0.52654998 1 -3.03232095 +# +Sc GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.38500000 2 7.42503638 -0.48985155 + 3 + 0.35970653 2 6.11958455 0.99282105 + -2.56345293 + 0.24323416 2 6.37661838 2.54239924 + -6.01641469 + 0.25294463 1 -8.02089177 +# +Sc GTH-PADE-q3 GTH-LDA-q3 + 2 0 1 + 0.75000000 0 + 3 + 0.59707941 3 1.83576833 -0.67169514 0.34607449 + 1.73430939 -0.89356049 + 1.41848330 + 0.84799438 2 0.78412669 -0.10426371 + 0.24673297 + 0.45465318 1 -3.85924078 +# +Ti GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.38000000 2 7.54878947 -0.58837666 + 3 + 0.33423466 2 6.92573970 1.21689330 + -3.14200499 + 0.24241582 2 5.07908650 2.65559321 + -6.28428053 + 0.24294750 1 -9.12589591 +# +Ti GTH-PADE-q4 GTH-LDA-q4 + 2 0 2 + 0.72000000 0 + 3 + 0.52841076 3 1.86661330 -0.55779994 0.89250253 + 1.44023325 -2.30443161 + 3.65817177 + 0.79114554 2 0.96791577 -0.11016023 + 0.26068669 + 0.40871178 1 -4.82645635 +# +V GTH-PADE-q13 GTH-LDA-q13 + 4 6 3 + 0.37500000 2 4.94129058 -0.09644336 + 3 + 0.32665112 2 7.65939048 1.50745391 + -3.89222925 + 0.24640748 2 4.25623049 2.51062024 + -5.94121187 + 0.24079150 1 -8.82851757 +# +V GTH-PADE-q5 GTH-LDA-q5 + 2 0 3 + 0.69000000 0 + 3 + 0.51470421 3 2.20866978 -0.73461318 0.75055919 + 1.89676307 -1.93793550 + 3.07637723 + 0.74350381 2 1.11575121 -0.12113126 + 0.28664887 + 0.37488959 1 -5.84163317 +# +Cr GTH-PADE-q14 GTH-LDA-q14 + 3 6 5 + 0.37000000 2 5.11336166 -0.64681932 + 3 + 0.30601140 2 8.61783515 1.60252229 + -4.13769475 + 0.24108964 2 3.16158758 2.12679104 + -5.03290619 + 0.21957702 1 -11.15786828 +# +Cr GTH-PADE-q6 GTH-LDA-q6 + 1 0 5 + 0.66000000 0 + 3 + 0.49857767 3 2.40075556 -0.80261251 0.72025801 + 2.07233658 -1.85969818 + 2.95217934 + 0.71976824 2 1.14555658 -0.11757619 + 0.27823604 + 0.35434060 1 -6.61587832 +# +Mn GTH-PADE-q15 GTH-LDA-q15 + 4 6 5 + 0.36500000 2 6.74868332 -0.57656900 + 3 + 0.28075266 2 9.37953150 2.15929667 + -5.57528002 + 0.25453567 2 0.37117568 1.78710271 + -4.22905690 + 0.22142210 1 -12.11538453 +# +Mn GTH-PADE-q7 GTH-LDA-q7 + 2 0 5 + 0.64000000 0 + 3 + 0.48124608 3 2.79903057 -0.96286281 0.62594958 + 2.48610107 -1.61619487 + 2.56562982 + 0.66930432 2 1.36877564 -0.13385695 + 0.31676337 + 0.32776314 1 -7.99541784 +# +Fe GTH-PADE-q16 GTH-LDA-q16 + 4 6 6 + 0.36000000 2 5.39250667 -0.03006638 + 3 + 0.26926810 2 10.19372276 2.64717717 + -6.83498206 + 0.24768563 2 0.14561261 2.21217195 + -5.23495429 + 0.22302105 1 -12.02694100 +# +Fe GTH-PADE-q8 GTH-LDA-q8 + 2 0 6 + 0.61000000 0 + 3 + 0.45448200 3 3.01664046 -1.00040646 0.79478164 + 2.58303836 -2.05211737 + 3.25763534 + 0.63890282 2 1.49964199 -0.13812935 + 0.32687369 + 0.30873177 1 -9.14535371 +# +Co GTH-PADE-q17 GTH-LDA-q17 + 4 6 7 + 0.35500000 2 3.41839094 0.48207820 + 3 + 0.25914047 2 11.19522589 3.03867482 + -7.84582466 + 0.25142451 2 -0.55146375 1.96043558 + -4.63923731 + 0.22166454 1 -12.07535366 +# +Co GTH-PADE-q9 GTH-LDA-q9 + 2 0 7 + 0.58000000 0 + 3 + 0.44045735 3 3.33497825 -1.11276628 0.75413362 + 2.87315017 -1.94716465 + 3.09102805 + 0.61004847 2 1.63400481 -0.15047260 + 0.35608316 + 0.29166058 1 -10.35880017 +# +Ni GTH-PADE-q10 GTH-LDA-q10 + 2 0 8 + 0.56000000 0 + 3 + 0.42539870 3 3.61965071 -1.19635099 0.74622158 + 3.08896496 -1.92673583 + 3.05859831 + 0.58408076 2 1.74222007 -0.16325873 + 0.38634067 + 0.27811348 1 -11.60842823 +# +Ni GTH-PADE-q18 GTH-LDA-q18 + 4 6 8 + 0.35000000 2 3.61031072 0.44963832 + 3 + 0.24510489 2 12.16113071 3.51625420 + -9.07892931 + 0.23474136 2 -0.82062357 2.54774737 + -6.02907069 + 0.21494950 1 -13.39506212 +# +Cu GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.58000000 0 + 3 + 0.84328288 3 0.97578662 0.31838619 -0.03250652 + -0.82206962 0.08393147 + -0.13323707 + 1.08954266 2 0.02457986 0.10522210 + -0.24900093 + 1.29160225 1 -0.06529209 +# +Cu GTH-PADE-q11 GTH-LDA-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.42373431 3 3.88805001 -1.26901549 0.55872509 + 3.27658391 -1.44262198 + 2.29009139 + 0.57217697 2 1.75127242 -0.15844220 + 0.37494269 + 0.26614275 1 -12.67695749 +# +Zn GTH-PADE-q12 GTH-LDA-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.40086620 3 4.27870973 -1.40486350 0.69522313 + 3.62734196 -1.79505840 + 2.84956686 + 0.53961806 2 2.02388400 -0.18244417 + 0.43174171 + 0.25215059 1 -14.33836841 +# +Zn GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.57000000 0 + 3 + 0.64071219 3 2.08855724 0.08453570 -0.22965773 + -0.21827024 0.59297371 + -0.94131659 + 0.96760483 2 0.16354600 0.09596150 + -0.22708635 + 1.33035200 1 0.01048578 +# +Zn GTH-PADE-q20 GTH-LDA-q20 + 4 6 10 + 0.34000000 2 -0.62164886 1.27422289 + 3 + 0.23892824 2 0.30844368 12.35877752 + -15.95511318 + 0.23960139 2 -9.43744220 8.39596370 + -9.93423822 + 0.20656246 1 -14.03217427 +# +Ga GTH-PADE-q13 GTH-LDA-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.39530156 3 12.45703651 -7.08541671 1.84712738 + 12.15158654 -4.76926238 + 3.78548466 + 0.58085441 2 1.57898606 0.32869270 + -0.38891444 + 0.23908100 1 -16.13575103 +# +Ga GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.56000000 0 + 3 + 0.61079074 3 2.36932516 0.09644314 -0.13462450 + -0.24901512 0.34759896 + -0.55179624 + 0.70459583 2 0.74630529 0.21683799 + -0.51313234 + 0.98257967 1 0.07543656 +# +Ge GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.54000000 0 + 3 + 0.49374254 3 3.82689099 -0.42611775 -0.32795553 + 1.10023129 0.84677753 + -1.34421765 + 0.60106438 2 1.36251781 0.26511216 + -0.62736987 + 0.78836851 1 0.19120485 +# +As GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.52000000 0 + 3 + 0.45640025 3 4.56076106 -0.65545935 -0.33517391 + 1.69238876 0.86541531 + -1.37380421 + 0.55056168 2 1.81224664 0.27329186 + -0.64672658 + 0.68528272 1 0.31237276 +# +Se GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.51000000 0 + 3 + 0.43253108 3 5.14513084 -0.79473967 -0.33405137 + 2.05200900 0.86251693 + -1.36920317 + 0.47247252 2 2.85880607 0.24960384 + -0.59067050 + 0.61342013 1 0.43482888 +# +Br GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.50000000 0 + 3 + 0.42820734 3 5.39883713 -0.70499608 -0.32301656 + 1.82029205 0.83402517 + -1.32397392 + 0.45532308 2 3.10882269 0.26715405 + -0.63220188 + 0.55784727 1 0.55590294 +# +Kr GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.50000000 0 + 3 + 0.41075893 3 5.91119429 -0.76196004 -0.35573234 + 1.96737236 0.91849694 + -1.45806869 + 0.43025641 2 3.52435692 0.29208431 + -0.69119763 + 0.51712005 1 0.62922850 +# +Rb GTH-PADE-q1 GTH-LDA-q1 + 1 + 1.09620685 2 0.84733274 -0.74812032 + 3 + 0.95569909 3 0.88746022 -0.34976454 -0.00164684 + 0.90308815 0.00425212 + -0.00675003 + 1.15668058 2 0.46173448 -0.14203355 + 0.33611273 + 0.66432256 1 -1.36293829 +# +Rb GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.49000000 2 4.50415106 -0.74101810 + 3 + 0.28230077 2 9.53632920 -3.67415744 + 9.48663373 + 0.30188614 2 2.20959243 -2.31371511 + 5.47524928 + 0.51489528 1 0.44937574 +# +Sr GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.48000000 2 5.57145509 -1.07996304 + 3 + 0.27544056 2 9.99513531 -3.61608019 + 9.33667892 + 0.30224313 2 3.16912572 -1.71111259 + 4.04923144 + 0.50204544 1 0.43872821 +# +Sr GTH-PADE-q2 GTH-LDA-q2 + 2 + 1.01000000 2 0.68474888 -0.06212465 + 3 + 0.83756431 3 1.20039504 -0.35889978 -0.07706135 + 0.92667525 0.19897155 + -0.31585755 + 1.17417825 2 0.43998339 -0.00771915 + 0.01826685 + 0.74317548 1 -1.38699026 +# +Y GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.47500000 2 6.89262113 -1.44841137 + 3 + 0.25929613 2 11.06849407 -4.05874563 + 10.47963616 + 0.28851147 2 3.01907548 -1.80967899 + 4.28248210 + 0.50364209 2 0.33991901 -0.00795600 + 0.01804251 +# +Y GTH-PADE-q3 GTH-LDA-q3 + 2 0 1 + 0.90000000 1 -0.34389132 + 3 + 0.78245699 3 1.52065466 -0.57489340 -0.04611453 + 1.48436836 0.11906721 + -0.18901334 + 0.94986375 2 0.78095000 -0.15582064 + 0.36873894 + 0.65385060 2 -1.25692979 0.03323415 + -0.07536797 +# +Zr GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.47000000 2 6.34261837 -1.73217100 + 3 + 0.26250960 2 11.10177456 -3.71411720 + 9.58980939 + 0.28881376 2 3.44681955 -1.78708731 + 4.22902044 + 0.58825239 2 0.33463695 0.08621617 + -0.19551990 +# +Zr GTH-PADE-q4 GTH-LDA-q4 + 2 0 2 + 0.75000000 1 -0.78261098 + 3 + 0.64999821 3 1.73987747 -0.92494916 0.29407499 + 2.38820846 -0.75929835 + 1.20534876 + 0.87440769 2 1.01829381 -0.22321509 + 0.52822332 + 0.63066761 2 -1.17391057 -0.09356197 + 0.21217861 +# +Nb GTH-PADE-q13 GTH-LDA-q13 + 3 6 4 + 0.46000000 2 13.50539360 0.75243372 + 3 + 0.39370802 2 3.22202457 1.78131738 + -4.59934171 + 0.40362557 2 -0.82203677 0.94968536 + -2.24736575 + 0.51364405 2 -1.48984771 -0.36326930 + 0.82381733 +# +Nb GTH-PADE-q5 GTH-LDA-q5 + 1 0 4 + 0.72400000 1 4.02105754 + 3 + 0.69970828 2 1.53265135 -0.55316427 + 1.42826399 + 0.84667164 2 0.60967518 -0.25218878 + 0.59678759 + 0.51607226 2 -2.69682993 0.74741000 + -1.69496657 +# +Mo GTH-PADE-q14 GTH-LDA-q14 + 3 6 5 + 0.43000000 2 16.23745228 1.49653613 + 3 + 0.37625527 2 3.36242551 2.04852792 + -5.28927635 + 0.36173435 2 -0.37957075 1.71892268 + -4.06771350 + 0.52582812 2 -1.54321130 -0.47376044 + 1.07438769 +# +Mo GTH-PADE-q6 GTH-LDA-q6 + 1 0 5 + 0.69900000 1 7.99586821 + 3 + 0.67812595 2 1.28960728 -0.38656751 + 0.99811301 + 0.80077140 2 0.30141226 -0.31338933 + 0.74161451 + 0.45338393 2 -2.80970771 3.00775463 + -6.82094635 +# +Tc GTH-PADE-q15 GTH-LDA-q15 + 3 6 6 + 0.43000001 2 14.91001129 1.04638147 + 3 + 0.36972111 2 3.91740844 2.04044213 + -5.26839892 + 0.35777235 2 -0.27000007 1.57949660 + -3.73777116 + 0.51048733 2 -1.58670910 -0.49930056 + 1.13230724 +# +Tc GTH-PADE-q7 GTH-LDA-q7 + 1 0 6 + 0.67300000 1 13.31538067 + 3 + 0.67761188 2 0.81921767 -0.13495786 + 0.34845968 + 0.78427538 2 0.02867266 -0.27820911 + 0.65836292 + 0.51988975 2 -5.98422427 -0.31829379 + 0.72182246 +# +Ru GTH-PADE-q16 GTH-LDA-q16 + 3 6 7 + 0.43000000 2 13.58257130 0.59622675 + 3 + 0.36408374 2 4.48063220 2.04055059 + -5.26867898 + 0.36405317 2 -0.32037214 1.29296495 + -3.05971353 + 0.49585036 2 -1.59787017 -0.51393501 + 1.16549505 +# +Ru GTH-PADE-q8 GTH-LDA-q8 + 1 0 7 + 0.64721429 1 8.68772333 + 3 + 0.62565612 2 1.63786602 -0.51484914 + 1.32933477 + 0.74642487 2 0.63901157 -0.27483407 + 0.65037612 + 0.44035802 2 -4.88336495 1.35098513 + -3.06374629 +# +Rh GTH-PADE-q17 GTH-LDA-q17 + 3 6 8 + 0.42000000 2 15.22501231 0.41591145 + 3 + 0.35005185 2 4.71529244 2.24847003 + -5.80552464 + 0.35025339 2 -0.50469386 1.42536937 + -3.37303956 + 0.49694980 2 -1.68559431 -0.61192127 + 1.38770701 +# +Rh GTH-PADE-q9 GTH-LDA-q9 + 1 0 8 + 0.62142857 1 5.39796233 + 3 + 0.59807881 2 2.24211131 -0.83330981 + 2.15159669 + 0.70958567 2 1.15527830 -0.29785195 + 0.70484635 + 0.36920687 2 -1.05305819 4.81701344 + -10.92395969 +# +Pd GTH-PADE-q10 GTH-LDA-q10 + 0 0 10 + 0.59600000 1 5.20966476 + 3 + 0.58220422 2 2.41107608 -0.89811395 + 2.31892024 + 0.68878713 2 1.22725330 -0.32032214 + 0.75802053 + 0.44283523 2 -4.37713124 -0.18223540 + 0.41327105 +# +Pd GTH-PADE-q18 GTH-LDA-q18 + 2 6 10 + 0.41000000 2 15.72025922 0.14076508 + 3 + 0.34215063 2 5.17768606 2.26678707 + -5.85281906 + 0.34311064 2 -0.37256076 1.37706395 + -3.25872809 + 0.49491624 2 -1.60827298 -0.63789470 + 1.44660922 +# +Ag GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.65000000 1 -2.37606096 + 3 + 1.01270456 3 0.89793134 0.28982424 0.00726736 + -0.74832297 -0.01876424 + 0.02978730 + 1.23584202 2 0.13008068 0.11726324 + -0.27749548 + 1.01615913 1 -0.03884235 +# +Ag GTH-PADE-q11 GTH-LDA-q11 + 1 0 10 + 0.57000000 1 1.01705324 + 3 + 0.49890039 3 2.99028401 -1.51526425 0.53817162 + 3.91239548 -1.38955314 + 2.20584723 + 0.63000853 2 1.81396786 -0.55123072 + 1.30444997 + 0.38765955 2 -3.42007573 0.44975502 + -1.01994852 +# +Cd GTH-PADE-q12 GTH-LDA-q12 + 2 0 10 + 0.55000000 1 2.38271306 + 3 + 0.49150479 3 3.20793247 -1.60378823 0.38651363 + 4.14096341 -0.99797390 + 1.58423446 + 0.59856481 2 1.94014994 -0.64058146 + 1.51589242 + 0.37787436 2 -4.19007193 0.33960669 + -0.77015558 +# +Cd GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.62500000 1 -1.79683799 + 3 + 0.82846467 3 1.48529241 0.16450606 -0.09953846 + -0.42475283 0.25700719 + -0.40798627 + 0.97287254 2 0.46920843 0.18936149 + -0.44811107 + 1.24094900 1 0.06541164 +# +In GTH-PADE-q13 GTH-LDA-q13 + 2 1 10 + 0.53000000 1 2.39540385 + 3 + 0.47408054 3 3.55441064 -1.84126870 0.38183068 + 4.75413535 -0.98588258 + 1.56504008 + 0.55981945 2 2.22366425 -0.86006177 + 2.03527762 + 0.36048751 2 -4.56641372 0.34120718 + -0.77378515 +# +In GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.61000000 1 2.86577676 + 3 + 0.77060197 3 1.25619360 0.15385620 -0.06790534 + -0.39725499 0.17533083 + -0.27832906 + 0.85813160 2 0.49445864 0.16091263 + -0.38078878 + 1.08869090 1 0.12920778 +# +Sn GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.60500000 1 4.61091234 + 3 + 0.66354369 3 1.64879146 0.05498623 -0.14066273 + -0.14197384 0.36318961 + -0.57654563 + 0.74586492 2 0.76935544 0.18807652 + -0.44507028 + 0.94445897 1 0.22511508 +# +Sb GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.59000000 1 6.68022783 + 3 + 0.59768356 3 1.95147672 -0.01453812 -0.19191821 + 0.03753727 0.49553069 + -0.78663058 + 0.67212205 2 0.97031285 0.19722998 + -0.46673132 + 0.85655729 1 0.30010262 +# +Te GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.57500000 1 9.38708481 + 3 + 0.55645602 3 2.04689031 0.01136047 -0.21497109 + -0.02933260 0.55505297 + -0.88111927 + 0.61526187 2 1.03347754 0.20333245 + -0.48117240 + 0.80510072 1 0.31741073 +# +I GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.56000000 1 14.66182521 + 3 + 0.55283008 3 1.33805374 0.32333643 -0.11404312 + -0.83485108 0.29445806 + -0.46743768 + 0.56225147 2 0.67449617 0.24415947 + -0.57778676 + 0.79432495 1 0.22434543 +# +Xe GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.56000000 1 12.73427972 + 3 + 0.50737118 3 2.23645069 0.15629453 -0.27630331 + -0.40355073 0.71341207 + -1.13250655 + 0.54102371 2 1.13004299 0.31810091 + -0.75276413 + 0.72982111 1 0.28013078 +# +Cs GTH-PADE-q1 GTH-LDA-q1 + 1 + 1.20000000 0 + 3 + 1.22473727 3 0.61152657 -0.09288578 -0.07173455 + 0.23983005 0.18521782 + -0.29402418 + 1.28047759 2 0.24489277 -0.09604275 + 0.22727863 + 1.10752212 1 -0.54216260 +# +Cs GTH-PADE-q9 GTH-LDA-q9 + 3 6 + 0.54000000 2 35.23443810 -3.31807009 + 4 + 0.45682103 2 -0.28237849 1.07705949 + -2.78095565 + 0.36246700 2 -2.69673321 0.96809883 + -2.29093996 + 0.76146205 1 0.18375440 + 0.33350703 1 -17.94825944 +# +Ba GTH-PADE-q10 GTH-LDA-q10 + 4 6 + 0.54000000 2 24.47865325 -2.50084994 + 4 + 0.51477613 2 1.04672903 0.37847454 + -0.97721707 + 0.37519011 2 -0.20243912 -0.28749217 + 0.68033065 + 0.66540319 1 0.37841850 + 0.30492043 1 -18.79520777 +# +Ba GTH-PADE-q2 GTH-LDA-q2 + 2 + 1.20000000 0 + 3 + 1.01618684 3 0.92259259 -0.29570030 -0.08135711 + 0.76349489 0.21006316 + -0.33346493 + 1.24987991 2 0.44716820 -0.06384326 + 0.15108073 + 0.93715823 1 -0.71893382 +# +La GTH-PADE-q11 GTH-LDA-q11 + 4 6 1 + 0.53500000 2 19.90930823 -1.47483023 + 4 + 0.55177542 2 1.29327192 0.43447877 + -1.12181937 + 0.47630806 3 1.17252682 0.35023609 0.00887640 + -0.82880986 -0.02100539 + 0.02985728 + 0.62667220 1 0.32837704 + 0.29931017 1 -18.26943896 +# +Ce GTH-PADE-q12 GTH-LDA-q12 + 4 6 0 2 + 0.53500000 2 18.84746984 -0.76563607 + 4 + 0.52179048 2 1.32161643 0.65857911 + -1.70044394 + 0.47032440 2 0.97264077 0.61330161 + -1.45133651 + 0.70359268 1 0.07424079 + 0.30671668 1 -17.21478997 +# +Pr GTH-PADE-q13 GTH-LDA-q13 + 4 6 0 3 + 0.53208333 2 18.42473909 -0.65766893 + 4 + 0.52684996 2 1.01262106 0.66537143 + -1.71798165 + 0.45889736 2 1.11706004 0.78265878 + -1.85210872 + 0.74760989 1 0.01757109 + 0.30077296 1 -17.89711891 +# +Nd GTH-PADE-q14 GTH-LDA-q14 + 4 6 0 4 + 0.52916670 2 17.81503043 -0.59479767 + 4 + 0.50299986 2 1.52910988 0.83413680 + -2.15373194 + 0.46701290 2 0.72155346 0.69619548 + -1.64749920 + 0.32528958 1 -0.54324017 + 0.29474281 1 -18.52022760 +# +Pm GTH-PADE-q15 GTH-LDA-q15 + 4 6 0 5 + 0.52625000 2 18.25172292 -0.49210744 + 4 + 0.48987856 2 1.30897757 0.97124774 + -2.50775088 + 0.47226016 2 0.16051238 0.66146221 + -1.56530527 + 0.47370914 1 -0.42995241 + 0.29152653 1 -19.30505668 +# +Sm GTH-PADE-q16 GTH-LDA-q16 + 4 6 0 6 + 0.52333337 2 17.20679172 -0.53280292 + 4 + 0.47967676 2 1.72363519 1.02996853 + -2.65936731 + 0.49059775 2 -0.08240311 0.46948681 + -1.11100858 + 0.47084026 1 -0.41063034 + 0.28404049 1 -19.98429201 +# +Eu GTH-PADE-q17 GTH-LDA-q17 + 4 6 0 7 + 0.52041668 2 17.37351625 -0.64846778 + 4 + 0.46904261 2 1.76363790 1.12972280 + -2.91693172 + 0.44590722 2 0.51804594 0.90228057 + -2.13518554 + 0.49003840 1 -0.42611996 + 0.27840129 1 -20.94652763 +# +Gd GTH-PADE-q18 GTH-LDA-q18 + 4 6 0 8 + 0.51750004 2 17.51255640 -0.71953420 + 4 + 0.46201372 2 1.55185591 1.18850339 + -3.06870256 + 0.45695327 2 -0.05834713 0.71741382 + -1.69771095 + 0.48236813 1 -0.56260077 + 0.27338980 1 -21.92349011 +# +Tb GTH-PADE-q19 GTH-LDA-q19 + 4 6 0 9 + 0.51458335 2 17.60361623 -0.82808004 + 4 + 0.44869439 2 1.71848088 1.33046245 + -3.43523929 + 0.42422013 2 0.56239978 1.17553634 + -2.78182671 + 0.48280866 1 -0.62580219 + 0.26825995 1 -22.91169709 +# +Dy GTH-PADE-q20 GTH-LDA-q20 + 4 6 0 10 + 0.51166666 2 16.99433138 -0.95529792 + 4 + 0.44059045 2 1.94031950 1.37870375 + -3.55979777 + 0.43464206 2 0.01431536 0.86469335 + -2.04623793 + 0.46722880 1 -0.66892417 + 0.26167045 1 -23.92235817 +# +Ho GTH-PADE-q21 GTH-LDA-q21 + 4 6 0 11 + 0.50875002 2 16.78157003 -1.17351448 + 4 + 0.43221176 2 2.05279689 1.42314101 + -3.67453429 + 0.42013792 2 0.25329464 0.99529117 + -2.35528878 + 0.44713057 1 -0.74286267 + 0.25499226 1 -25.19721081 +# +Er GTH-PADE-q22 GTH-LDA-q22 + 4 6 0 12 + 0.50583333 2 17.10529281 -1.43095318 + 4 + 0.41994801 2 2.14450257 1.54307528 + -3.98420323 + 0.41445530 2 0.05408736 0.96959342 + -2.29447680 + 0.41838497 1 -0.99900632 + 0.24912591 1 -26.69680936 +# +Tm GTH-PADE-q23 GTH-LDA-q23 + 4 6 0 13 + 0.50291669 2 17.24729254 -1.62769708 + 4 + 0.41337286 2 1.94719583 1.59627195 + -4.12155644 + 0.40992301 2 -0.09449281 0.93984837 + -2.22408718 + 0.39287009 1 -1.35330770 + 0.24391696 1 -28.10415875 +# +Yb GTH-PADE-q24 GTH-LDA-q24 + 4 6 0 14 + 0.50000000 2 17.35714421 -1.77391642 + 4 + 0.40230918 2 2.12077095 1.86019003 + -4.80298999 + 0.41435774 2 -0.92321216 0.70931244 + -1.67853959 + 0.44402468 1 -0.88996733 + 0.23829829 1 -29.93285367 +# +Lu GTH-PADE-q25 GTH-LDA-q25 + 4 6 1 14 + 0.49700000 2 17.03705292 -1.66161023 + 4 + 0.39120615 2 2.18467779 2.10393860 + -5.43234610 + 0.39389567 2 -0.71981878 1.15101512 + -2.72379890 + 0.43651827 1 -1.17324513 + 0.23262926 1 -31.85226177 +# +Hf GTH-PADE-q12 GTH-LDA-q12 + 4 6 2 + 0.56000000 2 5.13480056 0.52919062 + 3 + 0.42281035 3 2.56444209 2.32910852 0.27075363 + -6.01373234 -0.69908286 + 1.10975964 + 0.47268130 2 -1.02527490 0.79129612 + -1.87254839 + 0.42638752 2 1.45936326 2.32948018 + -5.28276448 +# +Ta GTH-PADE-q13 GTH-LDA-q13 + 4 6 3 + 0.55000000 2 4.54623627 0.77942234 + 3 + 0.42185350 3 2.70813558 2.24282880 0.23120613 + -5.79095906 -0.59697167 + 0.94766314 + 0.46134516 2 -0.72485277 0.93609767 + -2.21521141 + 0.41099434 2 1.34849472 2.37542018 + -5.38694662 +# +Ta GTH-PADE-q5 GTH-LDA-q5 + 2 0 3 + 0.74400000 1 3.62311645 + 3 + 0.58180113 2 2.00533833 -1.17236605 + 3.02703613 + 0.77064628 2 0.51856664 -0.50091380 + 1.18537841 + 0.53436996 2 -2.20220040 0.73493457 + -1.66667495 +# +W GTH-PADE-q14 GTH-LDA-q14 + 4 6 4 + 0.54000000 2 4.80025094 0.90154434 + 3 + 0.41856963 3 2.69220433 2.33255747 0.29723855 + -6.02263750 -0.76746663 + 1.21831550 + 0.44955492 2 -0.70208426 1.03602407 + -2.45168043 + 0.39960167 2 1.17743638 2.44891670 + -5.55362106 +# +W GTH-PADE-q6 GTH-LDA-q6 + 2 0 4 + 0.71900000 1 4.05844991 + 3 + 0.58246289 2 2.16116556 -1.06177835 + 2.74149991 + 0.74230741 2 0.60097339 -0.54932611 + 1.29994284 + 0.53495887 2 -2.51706347 0.34797654 + -0.78913661 +# +Re GTH-PADE-q15 GTH-LDA-q15 + 4 6 5 + 0.53000000 2 5.59266028 0.94395680 + 3 + 0.40325199 3 2.76072043 2.47732079 0.21194880 + -6.39641476 -0.54724946 + 0.86873158 + 0.44095069 2 -0.90054631 1.06118049 + -2.51121137 + 0.39039544 2 0.87525142 2.50135628 + -5.67254285 +# +Re GTH-PADE-q7 GTH-LDA-q7 + 2 0 5 + 0.69300000 1 8.18081618 + 3 + 0.50981621 2 2.26937936 -1.36659354 + 3.52852934 + 0.74583906 2 0.49669329 -0.39123421 + 0.92582911 + 0.50095420 2 -3.68962967 0.83544051 + -1.89460099 +# +Os GTH-PADE-q16 GTH-LDA-q16 + 4 6 6 + 0.52000000 2 5.61307299 0.92195476 + 3 + 0.41057830 3 2.78575826 2.59185074 0.54822025 + -6.69212983 -1.41549860 + 2.24703437 + 0.42239546 2 -0.59000550 1.27547446 + -3.01832347 + 0.38025200 2 0.88013282 2.52796761 + -5.73289168 +# +Os GTH-PADE-q8 GTH-LDA-q8 + 2 0 6 + 0.66700000 1 9.44045936 + 3 + 0.51030708 2 2.40236688 -1.17998407 + 3.04670577 + 0.71755329 2 0.49952321 -0.44509384 + 1.05328427 + 0.48758605 2 -4.14203471 0.73468110 + -1.66610013 +# +Ir GTH-PADE-q17 GTH-LDA-q17 + 4 6 7 + 0.51000000 2 4.90450946 1.31378645 + 3 + 0.40446887 3 3.24327835 2.83328456 0.72142882 + -7.31550927 -1.86272120 + 2.95697824 + 0.41142571 2 -0.38057445 1.48088044 + -3.50440273 + 0.37642813 2 0.75431547 2.59088743 + -5.87558042 +# +Ir GTH-PADE-q9 GTH-LDA-q9 + 2 0 7 + 0.64100000 1 10.72001591 + 3 + 0.50996044 2 2.44599887 -1.08871009 + 2.81103736 + 0.68497052 2 0.46179182 -0.55134721 + 1.30472563 + 0.47174528 2 -4.54548411 0.72115617 + -1.63542847 +# +Pt GTH-PADE-q10 GTH-LDA-q10 + 1 0 9 + 0.61600000 1 11.02741707 + 3 + 0.52013211 2 2.44743006 -1.02260695 + 2.64035978 + 0.65897566 2 0.40845297 -0.69628711 + 1.64771604 + 0.45124318 2 -4.55229454 0.92706936 + -2.10239568 +# +Pt GTH-PADE-q18 GTH-LDA-q18 + 3 6 9 + 0.50000000 2 5.44583159 1.15638204 + 3 + 0.40994150 3 2.99436565 2.88489700 1.03520925 + -7.44877202 -2.67289879 + 4.24309529 + 0.39865199 2 -0.22518140 1.59606293 + -3.77697426 + 0.36796397 2 0.63206655 2.53790667 + -5.75543134 +# +Au GTH-PADE-q1 GTH-LDA-q1 + 1 + 0.65000000 2 -1.96371223 -1.69812291 + 2 + 0.91930757 3 1.53959915 0.18155717 -0.19323771 + -0.46877861 0.49893761 + -0.79203890 + 1.14035080 3 0.47122943 0.21024829 -0.06235978 + -0.49753827 0.14757016 + -0.20975780 +# +Au GTH-PADE-q11 GTH-LDA-q11 + 1 0 10 + 0.59000000 1 11.60442790 + 3 + 0.52117975 2 2.53861359 -1.04613664 + 2.70111320 + 0.63061306 2 0.39485270 -0.86959213 + 2.05783056 + 0.44070643 2 -4.71906966 0.72777081 + -1.65042907 +# +Hg GTH-PADE-q12 GTH-LDA-q12 + 2 0 10 + 0.57000000 1 2.13457183 + 3 + 0.52180188 2 3.29392021 -1.80519780 + 4.66100069 + 0.62164790 2 2.10096040 -0.71415047 + 1.68998846 + 0.40189401 2 -1.66988578 1.09060737 + -2.47326503 +# +Hg GTH-PADE-q2 GTH-LDA-q2 + 2 + 0.64000000 1 -3.29632880 + 3 + 0.81210780 3 1.76504143 0.18053035 -0.19516558 + -0.46612737 0.50391537 + -0.79994085 + 1.05371378 2 0.47405588 0.22473320 + -0.53181582 + 1.10000000 1 0.12063831 +# +Tl GTH-PADE-q13 GTH-LDA-q13 + 2 1 10 + 0.55000000 1 7.30188582 + 3 + 0.50242266 2 3.32656022 -1.68141322 + 4.34139027 + 0.57201594 2 1.27280729 -1.26443781 + 2.99220598 + 0.39318504 2 -3.20065227 1.32653373 + -3.00829573 +# +Tl GTH-PADE-q3 GTH-LDA-q3 + 2 1 + 0.63000000 1 -1.23584552 + 3 + 0.75400547 3 1.87576571 0.11761462 -0.19062668 + -0.30367964 0.49219597 + -0.78133689 + 0.90374170 2 0.75966830 0.24793467 + -0.58672051 + 1.06351212 1 0.24761396 +# +Pb GTH-PADE-q4 GTH-LDA-q4 + 2 2 + 0.61750000 1 0.75314257 + 3 + 0.70525860 3 1.97992741 0.06388872 -0.19665860 + -0.16495996 0.50777033 + -0.80606040 + 0.84664106 2 0.86442030 0.22860106 + -0.54096885 + 0.97193857 1 0.37496708 +# +Bi GTH-PADE-q5 GTH-LDA-q5 + 2 3 + 0.60500000 1 6.67943714 + 3 + 0.67885795 3 1.37763378 0.19895396 -0.11491910 + -0.51369691 0.29671983 + -0.47102813 + 0.79867267 2 0.65557809 0.17026993 + -0.40293219 + 0.93468255 1 0.37847579 +# +Po GTH-PADE-q6 GTH-LDA-q6 + 2 4 + 0.59250000 1 10.41173070 + 3 + 0.64794961 3 1.14420296 0.28499406 -0.08280174 + -0.73585149 0.21379318 + -0.33938616 + 0.74894708 2 0.59456184 0.14942108 + -0.35359482 + 0.88046840 1 0.43323228 +# +At GTH-PADE-q7 GTH-LDA-q7 + 2 5 + 0.58000000 1 13.52041116 + 3 + 0.62782694 3 0.94555652 0.37409257 -0.04645981 + -0.96590285 0.11995872 + -0.19042856 + 0.70982320 2 0.52707805 0.13472635 + -0.31882073 + 0.83836499 1 0.46894787 +# +Rn GTH-PADE-q8 GTH-LDA-q8 + 2 6 + 0.57000000 1 14.62918461 + 3 + 0.61518195 3 0.98183224 0.40238854 -0.02938821 + -1.03896274 0.07588004 + -0.12045584 + 0.67669721 2 0.61227859 0.14541822 + -0.34412231 + 0.78833715 1 0.55774596 +# +################################################################################ +# +# PBE functional +# +################################################################################ +# +H GTH-PBE-q1 + 1 + 0.20000000 2 -4.17890044 0.72446331 + 0 +# +He GTH-PBE-q2 + 2 + 0.20000000 2 -9.12214383 1.70270770 + 0 +# +Li GTH-PBE-q3 + 3 + 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 + 0 +# +Be GTH-PBE-q4 + 4 + 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 + 0 +# +B GTH-PBE-q3 + 2 1 + 0.41899145 2 -5.85946171 0.90375643 + 2 + 0.37132046 1 6.29728018 + 0.36456308 0 +# +C GTH-PBE-q4 + 2 2 + 0.33847124 2 -8.80367398 1.33921085 + 2 + 0.30257575 1 9.62248665 + 0.29150694 0 +# +N GTH-PBE-q5 + 2 3 + 0.28379051 2 -12.41522559 1.86809592 + 2 + 0.25540500 1 13.63026257 + 0.24549453 0 +# +O GTH-PBE-q6 + 2 4 + 0.24455430 2 -16.66721480 2.48731132 + 2 + 0.22095592 1 18.33745811 + 0.21133247 0 +# +F GTH-PBE-q7 + 2 5 + 0.21492959 2 -21.57302836 3.19977615 + 2 + 0.19468402 1 23.74354045 + 0.18615608 0 +# +Ne GTH-PBE-q8 + 2 6 + 0.19000000 2 -27.12015973 4.36044962 + 2 + 0.17605938 2 28.17737082 0.83365601 + -1.07624528 + 0.19547452 1 -0.23629360 +# +Na GTH-PBE-q9 + 3 6 + 0.23652322 2 0.29510499 -0.91388488 + 2 + 0.14356046 1 34.60149228 + 0.12993224 1 -14.27746168 +# +Mg GTH-PBE-q10 + 4 6 + 0.19275787 2 -20.57539077 3.04016732 + 2 + 0.14140682 1 41.04729209 + 0.10293187 1 -9.98562566 +# +Mg GTH-PBE-q2 + 2 + 0.57696017 1 -2.69040744 + 2 + 0.59392350 2 3.50321099 -0.71677167 + 0.92534825 + 0.70715728 1 0.83115848 +# +Al GTH-PBE-q3 + 2 1 + 0.45000000 1 -7.55476126 + 2 + 0.48743529 2 6.95993832 -1.88883584 + 2.43847659 + 0.56218949 1 1.86529857 +# +Si GTH-PBE-q4 + 2 2 + 0.44000000 1 -6.26928833 + 2 + 0.43563383 2 8.95174150 -2.70627082 + 3.49378060 + 0.49794218 1 2.43127673 +# +P GTH-PBE-q5 + 2 3 + 0.43000000 1 -5.87594327 + 2 + 0.39637742 2 11.00886207 -3.47035607 + 4.48021042 + 0.44829838 1 3.05606416 +# +S GTH-PBE-q6 + 2 4 + 0.42000000 1 -5.98626038 + 2 + 0.36482035 2 13.14354448 -4.24183045 + 5.47617957 + 0.40948048 1 3.70089057 +# +Cl GTH-PBE-q7 + 2 5 + 0.41000000 1 -6.39208181 + 2 + 0.33953864 2 15.21898983 -4.93452321 + 6.37044208 + 0.37847416 1 4.33877527 +# +Ar GTH-PBE-q8 + 2 6 + 0.40000000 1 -7.10000000 + 2 + 0.31881468 2 17.25203807 -5.58548836 + 7.21083447 + 0.35337019 1 4.97421551 +# +K GTH-PBE-q9 + 3 6 + 0.40000000 2 -3.36355184 -1.08652975 + 2 + 0.30531772 2 17.85062321 -5.62264870 + 7.25880826 + 0.31648432 2 7.33378021 -2.46094505 + 2.91182945 +# +Ca GTH-PBE-q10 + 4 6 + 0.39000000 2 -4.16707222 -1.58379781 + 3 + 0.28935572 2 20.53187635 -7.12978578 + 9.20451387 + 0.32788206 2 5.80560513 -0.42875336 + 0.50730782 + 0.67961713 1 0.05806826 +# +Sc GTH-PBE-q11 + 4 6 1 + 0.38500000 2 8.21490030 -0.55705910 + 3 + 0.36361108 2 2.64653339 3.02108393 + -3.90020259 + 0.24389778 2 -2.63482265 7.99213715 + -9.45642421 + 0.25320575 1 -8.16594769 +# +Ti GTH-PBE-q12 + 4 6 2 + 0.38000000 2 8.71144218 -0.70028677 + 3 + 0.33777078 2 2.57526386 3.69297065 + -4.76760461 + 0.24253135 2 -4.63054123 8.87087502 + -10.49616087 + 0.24331694 1 -9.40665268 +# +V GTH-PBE-q13 + 4 6 3 + 0.37500000 2 7.47470354 -0.37026363 + 3 + 0.32779544 2 1.94087762 4.72568824 + -6.10083728 + 0.24476590 2 -5.97816705 9.35863915 + -11.07329118 + 0.24173879 1 -9.49989110 +# +Cr GTH-PBE-q14 + 3 6 5 + 0.37000000 2 5.69965764 -0.69548599 + 3 + 0.31393442 2 2.86995474 4.97445648 + -6.42199570 + 0.24086624 2 -4.47620867 7.33141440 + -8.67464650 + 0.22028633 1 -11.19711641 +# +Mn GTH-PBE-q15 + 4 6 5 + 0.36500000 2 6.09304649 -0.44646948 + 3 + 0.29568592 2 1.88711984 6.35683658 + -8.20664074 + 0.24561261 2 -6.57002452 7.98335983 + -9.44603874 + 0.22252279 1 -11.61205092 +# +Fe GTH-PBE-q16 + 4 6 6 + 0.36000000 2 6.75678916 -0.22883251 + 3 + 0.27826303 2 0.62950570 7.91313242 + -10.21581002 + 0.25138338 2 -7.93213293 7.69707888 + -9.10730654 + 0.22285578 1 -12.38579937 +# +Co GTH-PBE-q17 + 4 6 7 + 0.35500000 2 4.82819736 0.36814301 + 3 + 0.27680076 2 -0.58449582 9.28629277 + -11.98855242 + 0.26815783 2 -6.85195349 5.68013280 + -6.72082376 + 0.22258414 1 -12.33315019 +# +Ni GTH-PBE-q18 + 4 6 8 + 0.35000000 2 2.10216598 0.64848387 + 3 + 0.26129530 2 0.62265847 9.97022667 + -12.87150729 + 0.22425346 2 -11.14270822 12.42956644 + -14.70686134 + 0.21534825 1 -12.62814550 +# +Cu GTH-PBE-q11 + 1 0 10 + 0.53000000 0 + 3 + 0.43135505 3 9.69380507 -6.47016535 1.93595215 + 11.50177396 -4.99860696 + 3.96752127 + 0.56139155 2 2.54547330 -0.78463573 + 0.92839352 + 0.26455485 1 -12.82861406 +# +Zn GTH-PBE-q12 + 2 0 10 + 0.51000000 0 + 3 + 0.40031644 3 11.53004133 -8.79189815 3.14508644 + 16.46577518 -8.12057827 + 6.44550918 + 0.54318233 2 2.59719512 -0.59426275 + 0.70314117 + 0.25095885 1 -14.46695795 +# +Ga GTH-PBE-q13 + 2 1 10 + 0.49000000 0 + 3 + 0.41677723 3 10.47568975 -4.92176814 0.87070559 + 7.77017809 -2.24815216 + 1.78441545 + 0.56962652 2 1.77798534 0.19585976 + -0.23174439 + 0.23812650 1 -16.24868022 +# +Ga GTH-PBE-q3 + 2 1 + 0.56000000 0 + 3 + 0.56586645 3 2.21575051 1.03244793 -0.76062946 + -2.57004845 1.96393682 + -1.55882652 + 0.64671613 2 0.31122394 0.61341605 + -0.72580366 + 0.99942484 1 0.08951951 +# +Ge GTH-PBE-q4 + 2 2 + 0.54000000 0 + 3 + 0.42186518 3 7.51024121 -0.58810836 -1.44797580 + -1.59588819 3.73865744 + -2.96746735 + 0.56752887 2 0.91385969 0.54687534 + -0.64707163 + 0.81391394 1 0.19717731 +# +As GTH-PBE-q5 + 2 3 + 0.52000000 0 + 3 + 0.45554957 3 5.52067327 0.03512220 -1.06108239 + -1.77119320 2.73970295 + -2.17457180 + 0.55460557 2 1.02179156 0.62920826 + -0.74448925 + 0.70368872 1 0.31479504 +# +Se GTH-PBE-q6 + 2 4 + 0.51000000 0 + 3 + 0.43246005 3 6.51810990 -0.22271639 -1.19612899 + -1.65797833 3.08839178 + -2.45133498 + 0.47049162 2 2.28126223 0.36533529 + -0.43227055 + 0.62560034 1 0.43979948 +# +Br GTH-PBE-q7 + 2 5 + 0.50000000 0 + 3 + 0.43803892 3 6.07855632 0.33049817 -1.23838226 + -2.44090020 3.19748924 + -2.53792841 + 0.45313561 2 2.45930381 0.52275313 + -0.61852985 + 0.56771383 1 0.55926645 +# +Kr GTH-PBE-q8 + 2 6 + 0.50000000 0 + 3 + 0.42165717 3 6.46530358 0.53866049 -1.50260118 + -3.13938870 3.87969957 + -3.07941607 + 0.43374437 2 2.60116535 0.70510978 + -0.83429715 + 0.52469073 1 0.63559472 +# +Rb GTH-PBE-q9 + 3 6 + 0.49000000 2 5.66908644 -0.81162703 + 3 + 0.28180292 2 21.39073240 -8.07866676 + 10.42951394 + 0.28570828 2 12.25634859 -12.19854075 + 14.43350807 + 0.54179651 1 0.34566626 +# +Sr GTH-PBE-q10 + 4 6 + 0.48000000 2 6.81095035 -1.19610979 + 3 + 0.27588581 2 21.28971943 -7.89903416 + 10.19760926 + 0.28174086 2 11.70905135 -10.96577673 + 12.97488200 + 0.52108911 1 0.36053906 +# +Y GTH-PBE-q11 + 4 6 1 + 0.47500000 2 12.16776904 -2.32855103 + 3 + 0.24674070 2 23.45027195 -8.32535748 + 10.74799029 + 0.29656397 2 5.97863401 -5.85234964 + 6.92459348 + 0.45045569 2 1.18749048 -1.31867331 + 1.49523499 +# +Zr GTH-PBE-q12 + 4 6 2 + 0.47000000 2 7.79605677 -1.89321030 + 3 + 0.25982885 2 23.38087417 -8.57193933 + 11.06632609 + 0.28896899 2 8.59276581 -5.37735808 + 6.36257589 + 0.58124504 2 0.02781064 0.27686186 + -0.31393184 +# +Nb GTH-PBE-q13 + 3 6 4 + 0.46000000 2 26.27526252 -4.57803146 + 3 + 0.35116942 2 -1.04371870 3.27790404 + -4.23175592 + 0.40546040 2 -0.66246647 -0.90782868 + 1.07415738 + 0.42212155 2 1.49409323 -3.43003953 + 3.88929925 +# +Mo GTH-PBE-q14 + 3 6 5 + 0.43000000 2 28.60936832 -4.72180336 + 3 + 0.34521579 2 0.14630305 2.76200500 + -3.56573312 + 0.41688762 2 -0.19078495 -0.72874402 + 0.86226156 + 0.42050785 2 1.21681419 -2.68646267 + 3.04616234 +# +Tc GTH-PBE-q15 + 3 6 6 + 0.43000000 2 27.30199947 -4.64715709 + 3 + 0.34617499 2 -0.37921852 3.34056578 + -4.31265188 + 0.42346840 2 -0.24151639 -0.82215042 + 0.97278149 + 0.43186468 2 1.21878473 -2.67400954 + 3.03204182 +# +Ru GTH-PBE-q16 + 3 6 7 + 0.43000000 2 26.83239104 -5.05049720 + 3 + 0.34135508 2 -0.55504091 3.71548964 + -4.79667650 + 0.42827085 2 0.10677508 -1.27757181 + 1.51164335 + 0.43814779 2 1.50921742 -2.94305440 + 3.33711002 +# +Ru GTH-PBE-q8 + 1 0 7 + 0.61211332 1 5.04489332 + 3 + 0.64215040 2 4.62556355 -1.80334903 + 2.32811359 + 0.67936654 2 3.23395238 -2.42101064 + 2.86457842 + 0.38059720 2 -15.53165455 13.58045054 + -15.39878349 +# +Rh GTH-PBE-q17 + 3 6 8 + 0.42000000 2 26.20679340 -4.93738335 + 3 + 0.34544622 2 -0.45248232 3.89280438 + -5.02558885 + 0.37838014 2 -0.94111242 -0.00569931 + 0.00674351 + 0.43374725 2 1.57423622 -3.01217170 + 3.41548166 +# +Rh GTH-PBE-q9 + 1 0 8 + 0.61900948 1 4.70454397 + 3 + 0.61332681 2 4.99320515 -1.92978191 + 2.49133773 + 0.69365000 2 2.53237506 -1.28086042 + 1.51553449 + 0.37003772 2 -16.88260377 14.71821684 + -16.68888922 +# +Pd GTH-PBE-q10 + 0 0 10 + 0.59600000 1 5.29987401 + 3 + 0.59194990 2 5.30819456 -2.06237933 + 2.66252027 + 0.66628526 2 2.73458446 -1.46697005 + 1.73574237 + 0.43851839 2 -3.71978832 -0.80738825 + 0.91549223 +# +Pd GTH-PBE-q18 + 2 6 10 + 0.41000000 2 26.78365917 -4.93130594 + 3 + 0.33797077 2 -0.71872875 4.38486657 + -5.66083840 + 0.41519591 2 -0.04624449 -1.07795233 + 1.27545040 + 0.44027049 2 1.63916358 -3.09368795 + 3.50791241 +# +Ag GTH-PBE-q11 + 1 0 10 + 0.57000000 1 0.03341912 + 3 + 0.52704461 3 9.58204535 -5.27424043 0.99704725 + 8.43071259 -2.57436494 + 2.04333882 + 0.62911218 2 3.87401904 -1.74211583 + 2.06129925 + 0.40538186 2 -2.72495276 -0.43354851 + 0.49159781 +# +Cd GTH-PBE-q12 + 2 0 10 + 0.55000000 1 3.63395858 + 3 + 0.49127900 3 10.11138228 -6.50695409 1.80457679 + 11.33558598 -4.65939724 + 3.69828191 + 0.59970999 2 4.00148729 -1.88393578 + 2.22910288 + 0.37787256 2 -6.13703223 1.53571055 + -1.74133209 +# +In GTH-PBE-q13 + 2 1 10 + 0.53000000 1 3.32478546 + 3 + 0.47949521 3 11.11716024 -6.57350729 1.50686327 + 10.93727471 -3.89070422 + 3.08815074 + 0.56993285 2 4.70061419 -2.21706406 + 2.62326557 + 0.37706890 2 -4.00228785 -0.84012846 + 0.95261614 +# +In GTH-PBE-q3 + 2 1 + 0.61000000 1 5.08622849 + 3 + 0.68888318 3 0.56228376 0.99900413 -0.48093816 + -2.07195476 1.24177699 + -0.98562993 + 0.76370974 2 0.10892299 0.42327835 + -0.50082970 + 1.14391192 1 0.11683948 +# +Sn GTH-PBE-q4 + 2 2 + 0.60500000 1 6.26678230 + 3 + 0.56643732 3 1.57118124 1.47004118 -1.17857669 + -3.81477013 3.04307193 + -2.41536347 + 0.64184959 2 0.52689769 0.40325781 + -0.47714107 + 0.99087302 1 0.19876639 +# +Sb GTH-PBE-q5 + 2 3 + 0.59000000 1 7.92852084 + 3 + 0.55613636 3 1.43047790 1.26142599 -0.92323353 + -3.13013340 2.38377872 + -1.89206570 + 0.62275507 2 0.56147233 0.30484522 + -0.36069773 + 0.88948576 1 0.27086864 +# +Te GTH-PBE-q6 + 2 4 + 0.57500000 1 8.71364868 + 3 + 0.57492240 3 1.40181273 0.97877992 -0.48630602 + -2.05457624 1.25563675 + -0.99663078 + 0.58989076 2 0.76478865 0.32398623 + -0.38334568 + 0.81338925 1 0.34485820 +# +I GTH-PBE-q7 + 2 5 + 0.56000000 1 8.20710157 + 3 + 0.53192813 3 2.30814581 1.00390933 -0.95915606 + -2.85610882 2.47653030 + -1.96568498 + 0.58918244 2 0.90648219 0.42507060 + -0.50295032 + 0.73972147 1 0.47919458 +# +Xe GTH-PBE-q8 + 2 6 + 0.56000000 1 8.03636262 + 3 + 0.53049420 3 2.23202148 1.20035836 -0.99849824 + -3.17371348 2.57811136 + -2.04631245 + 0.58177483 2 0.79698181 0.59123264 + -0.69955590 + 0.68554509 1 0.56018900 +# +Cs GTH-PBE-q9 + 3 6 + 0.54000000 2 33.31331676 -2.92121670 + 4 + 0.46189568 2 -3.32292700 2.45565338 + -3.17023488 + 0.36635860 2 -4.95076405 0.84038977 + -0.99436259 + 0.76150193 1 0.19840723 + 0.59701503 1 -1.55056693 +# +Ba GTH-PBE-q10 + 4 6 + 0.54000000 2 24.52678070 -2.46867001 + 4 + 0.49206839 2 0.09515093 1.16931840 + -1.50958357 + 0.39148930 2 0.80018261 -1.61683907 + 1.91306979 + 0.67217348 1 0.38853100 + 0.30049773 1 -19.65379452 +# +La GTH-PBE-q11 + 4 6 1 + 0.53500000 2 20.68980469 -1.70327035 + 4 + 0.56144723 2 -0.02823977 1.07859821 + -1.39246430 + 0.47517309 2 0.26802268 0.67328503 + -0.79664160 + 0.62908399 1 0.38022718 + 0.29911708 1 -18.44354886 +# +Hf GTH-PBE-q12 + 4 6 2 + 0.56000000 2 15.52236567 -2.43356678 + 3 + 0.31182849 3 -10.91013059 27.37264587 -14.96156977 + -59.67292892 38.63060703 + -30.66209376 + 0.36196660 2 -9.65170049 9.22329739 + -10.91315264 + 0.41579070 2 -2.74891464 0.48133335 + -0.54578072 +# +Ta GTH-PBE-q13 + 4 6 3 + 0.55000000 2 13.38520167 -2.25392008 + 3 + 0.40088312 3 -4.43670899 4.17648934 1.87560787 + -2.34114813 -4.84279868 + 3.84385229 + 0.35654936 2 -7.62442808 8.17895534 + -9.67747047 + 0.41822925 2 -1.11356085 -0.87533080 + 0.99253183 +# +Ta GTH-PBE-q5 + 2 0 3 + 0.74400000 1 9.83934257 + 3 + 0.45239666 2 6.12338066 -2.16890335 + 2.80004218 + 0.75164390 2 1.64970103 -2.51481038 + 2.97556377 + 0.50114181 2 -12.42334477 9.01473381 + -10.22174735 +# +W GTH-PBE-q14 + 4 6 4 + 0.54000000 2 13.41481123 -2.21345603 + 3 + 0.39702790 3 -4.14121089 3.83542346 2.23317927 + -1.31924404 -5.76604408 + 4.57665561 + 0.35353069 2 -7.45623626 8.11232637 + -9.59863401 + 0.41210703 2 -0.95466075 -1.06744623 + 1.21037026 +# +W GTH-PBE-q6 + 2 0 4 + 0.71900000 1 10.69989013 + 3 + 0.46755372 2 5.80350289 -2.07063257 + 2.67317516 + 0.72666463 2 1.78871915 -2.55415819 + 3.02212073 + 0.49929065 2 -10.59832562 6.44789319 + -7.31122365 +# +Re GTH-PBE-q15 + 4 6 5 + 0.53000000 2 13.46263143 -2.23492240 + 3 + 0.39380077 3 -3.71748055 3.15477903 2.85593500 + 0.57237640 -7.37399245 + 5.85292506 + 0.35253332 2 -7.05340425 7.56675835 + -8.95310922 + 0.40186765 2 -0.90002359 -1.14917105 + 1.30303749 +# +Re GTH-PBE-q7 + 2 0 5 + 0.69300000 1 11.96194160 + 3 + 0.46331539 2 6.08700876 -2.19137969 + 2.82905901 + 0.70964824 2 1.81506156 -2.35412193 + 2.78543463 + 0.47606454 2 -12.39371002 8.00629664 + -9.07828707 +# +Os GTH-PBE-q16 + 4 6 6 + 0.52000000 2 13.46303008 -2.24116983 + 3 + 0.39012207 3 -3.27416829 2.36003137 3.61101851 + 2.82653464 -9.32360969 + 7.40038577 + 0.34945025 2 -6.89928214 7.52931882 + -8.90881017 + 0.39284207 2 -0.94268282 -1.08157042 + 1.22638558 +# +Os GTH-PBE-q8 + 2 0 6 + 0.66700000 1 13.07904899 + 3 + 0.49576015 2 4.35033878 -1.49680274 + 1.93236403 + 0.70116140 2 1.81669550 -1.99815917 + 2.36425382 + 0.47117333 2 -10.99598697 5.97918090 + -6.77975387 +# +Ir GTH-PBE-q17 + 4 6 7 + 0.51000000 2 13.41080576 -2.34194822 + 3 + 0.38726411 3 -2.51628491 1.05519006 4.67505628 + 6.24173509 -12.07094340 + 9.58101430 + 0.34608307 2 -6.52615069 7.35318392 + -8.70040455 + 0.37881290 2 -0.85595250 -1.17535111 + 1.33272289 +# +Ir GTH-PBE-q9 + 2 0 7 + 0.64100000 1 14.58181397 + 3 + 0.51010474 2 3.71524999 -1.26263745 + 1.63005794 + 0.68489160 2 1.91910152 -1.89619458 + 2.24360769 + 0.47173508 2 -8.85603130 3.17025312 + -3.59472915 +# +Pt GTH-PBE-q10 + 1 0 9 + 0.61600000 1 11.31363525 + 3 + 0.55090426 2 4.73349110 -1.78459401 + 2.30390096 + 0.67413781 2 2.53479850 -1.77806555 + 2.10383553 + 0.45739243 2 -7.26401101 2.55866480 + -2.90125318 +# +Pt GTH-PBE-q18 + 3 6 9 + 0.50000000 2 8.81432324 -0.29250943 + 3 + 0.29800221 3 -5.96838498 24.21289966 -13.78967932 + -53.68763413 35.60479890 + -28.26043301 + 0.36017182 3 -6.66865904 7.17065922 0.76690370 + -7.20766072 -1.81482538 + 1.28980604 + 0.34053206 2 -8.58990455 9.41012200 + -10.67007542 +# +Au GTH-PBE-q11 + 1 0 10 + 0.59000000 1 10.51717881 + 3 + 0.54384733 2 5.78681103 -2.25067966 + 2.90561495 + 0.60917298 2 4.28404873 -4.07128520 + 4.81720962 + 0.43730922 2 -7.40328124 3.01019307 + -3.41323811 +# +Au GTH-PBE-q19 + 3 6 10 + 0.49000000 1 8.36945885 + 3 + 0.29008402 3 -5.98869002 26.10502137 -15.17621948 + -58.38556050 39.18483021 + -31.10199477 + 0.36150576 3 -5.87695332 4.73144606 2.92710526 + -0.72513863 -6.92679530 + 4.92291022 + 0.34037313 2 -8.80458432 9.49191532 + -10.76282032 +# +Hg GTH-PBE-q12 + 2 0 10 + 0.57000000 1 8.46784734 + 3 + 0.52978669 2 7.37124306 -2.96994403 + 3.83418126 + 0.63516596 2 3.55116141 -1.72290935 + 2.03857383 + 0.40798543 2 -8.61398015 5.00756120 + -5.67804069 +# +Tl GTH-PBE-q13 + 2 1 10 + 0.55000000 1 12.29058515 + 3 + 0.51280306 2 7.19017017 -2.86301073 + 3.69613096 + 0.57711505 2 4.76094580 -3.67332496 + 4.34633671 + 0.39323001 2 -11.01268700 6.42159202 + -7.28140093 +# +Tl GTH-PBE-q3 + 2 1 + 0.63000000 1 1.45272083 + 3 + 0.78076788 3 0.37973043 1.20912802 -0.45856792 + -2.30683834 1.18401727 + -0.93978457 + 0.89705009 2 -0.02423596 0.58235582 + -0.68905269 + 1.09379194 1 0.22764152 +# +Pb GTH-PBE-q14 + 2 2 10 + 0.53000000 1 12.58349645 + 3 + 0.49585924 2 8.41543936 -3.42157025 + 4.41722820 + 0.56689794 3 5.10890480 -3.06301730 0.13602561 + 3.85067284 -0.32189534 + 0.22877273 + 0.40420729 2 -6.82303468 1.84409244 + -2.09100428 +# +Pb GTH-PBE-q4 + 2 2 + 0.61750000 1 4.67238428 + 3 + 0.62235881 3 0.87991768 2.08114784 -1.43125710 + -5.01469016 3.69548994 + -2.93320421 + 0.81200202 2 0.15345679 0.47889785 + -0.56663958 + 1.02501525 1 0.30170206 +# +Bi GTH-PBE-q5 + 2 3 + 0.60500000 1 7.94575692 + 3 + 0.58223216 3 0.64373527 2.24761617 -1.44060063 + -5.24479711 3.71961484 + -2.95235275 + 0.76639400 2 0.21253292 0.37983417 + -0.44942585 + 0.96565479 1 0.34729822 +# +Po GTH-PBE-q6 + 2 4 + 0.59250000 1 8.13432566 + 3 + 0.80422357 3 0.32633408 0.10539986 0.52809414 + 0.72287456 -1.36353322 + 1.08227094 + 0.81703652 2 0.15801481 0.37530247 + -0.44406387 + 0.89014943 1 0.46253238 +# +At GTH-PBE-q7 + 2 5 + 0.58000000 1 14.21716853 + 3 + 0.66580683 3 -0.37891203 0.66112626 0.27884944 + -0.39996168 -0.71998616 + 0.57147130 + 0.65241195 2 0.26704745 0.32622823 + -0.38599845 + 0.85406059 1 0.45259467 +# +Rn GTH-PBE-q8 + 2 6 + 0.57000000 1 16.20061781 + 3 + 0.63480802 3 -0.58199405 0.80312797 0.29738605 + -0.55313531 -0.76784748 + 0.60946004 + 0.64710877 2 0.16927880 0.30517348 + -0.36108613 + 0.80634271 1 0.51103874 +# +################################################################################ +# +# PBESOL functional +# +################################################################################ +# +B GTH-PBESol-q3 + 2 1 + 0.42188166 2 -5.99194495 0.94658199 + 2 + 0.37186069 1 6.29208376 + 0.36287582 0 +# +################################################################################ +# +# OLYP functional +# +################################################################################ +# +H GTH-OLYP-q1 + 1 + 0.20000000 2 -4.16025705 0.71696182 + 0 +# +O GTH-OLYP-q6 + 2 4 + 0.24340006 2 -16.34721549 2.41772603 + 2 + 0.22079018 1 18.31443918 + 0.22008988 0 +# +# +H GTH-HF-q1 + 1 0 0 0 + 0.196680577426 2 -4.122010670148 0.685113494453 + 0 +# +C GTH-HF-q4 + 2 2 0 0 + 0.315416975333 2 -8.867306339232 1.255277018021 + 1 + 0.301022709314 1 9.800185699152 +# +N GTH-HF-q5 + 2 3 0 0 + 0.293004428534 2 -12.353673551345 1.940376934223 + 1 + 0.255011990622 1 13.748056543074 +# +O GTH-HF-q6 + 2 4 0 0 + 0.246496621432 2 -17.087623980861 2.645053514530 + 1 + 0.220770923508 1 18.522680682057 + diff --git a/tests/test_elastic_cp2k.py b/tests/test_elastic_cp2k.py new file mode 100644 index 00000000..754c8bfa --- /dev/null +++ b/tests/test_elastic_cp2k.py @@ -0,0 +1,48 @@ +import os +import shutil + +from ase.build import bulk +from ase.calculators.cp2k import CP2K +import numpy as np +import unittest + +from atomistics.calculators import evaluate_with_ase +from atomistics.workflows.elastic.workflow import ElasticMatrixWorkflow + + +cp2k_command = "cp2k_shell.ssmp" +if shutil.which(cp2k_command) is not None: + skip_cp2k_test = False +else: + skip_cp2k_test = True + + +@unittest.skipIf( + skip_cp2k_test, "cp2k is not installed, so the cp2k tests are skipped." +) +class TestElastic(unittest.TestCase): + def test_calc_elastic(self): + resource_path = os.path.join(os.path.dirname(__file__), "static", "cp2k") + calculator = ElasticMatrixWorkflow( + structure=bulk("Al", a=4.0, cubic=True), + num_of_point=5, + eps_range=0.05, + sqrt_eta=True, + fit_order=2 + ) + structure_dict = calculator.generate_structures() + result_dict = evaluate_with_ase( + task_dict=structure_dict, + ase_calculator=CP2K( + command=cp2k_command, + basis_set_file=os.path.join(resource_path, 'BASIS_SET'), + basis_set="DZVP-GTH-PADE", + potential_file=os.path.join(resource_path, 'GTH_POTENTIALS'), + pseudo_potential="GTH-PADE-q4", + ) + ) + elastic_dict = calculator.analyse_structures(output_dict=result_dict) + print(elastic_dict) + self.assertTrue(np.isclose(elastic_dict["C"][0, 0], 125.66807354, atol=1e-04)) + self.assertTrue(np.isclose(elastic_dict["C"][0, 1], 68.41418321, atol=1e-04)) + self.assertTrue(np.isclose(elastic_dict["C"][3, 3], 99.29916329, atol=1e-04)) diff --git a/tests/test_evcurve_cp2k.py b/tests/test_evcurve_cp2k.py new file mode 100644 index 00000000..02a4bfef --- /dev/null +++ b/tests/test_evcurve_cp2k.py @@ -0,0 +1,50 @@ +import os +import shutil + +from ase.build import bulk +from ase.calculators.cp2k import CP2K +import numpy as np +import unittest + +from atomistics.calculators import evaluate_with_ase +from atomistics.workflows.evcurve.workflow import EnergyVolumeCurveWorkflow + + +cp2k_command = "cp2k_shell.ssmp" +if shutil.which(cp2k_command) is not None: + skip_cp2k_test = False +else: + skip_cp2k_test = True + + +@unittest.skipIf( + skip_cp2k_test, "cp2k is not installed, so the cp2k tests are skipped." +) +class TestEvCurve(unittest.TestCase): + def test_calc_evcurve(self): + resource_path = os.path.join(os.path.dirname(__file__), "static", "cp2k") + calculator = EnergyVolumeCurveWorkflow( + structure=bulk("Al", a=4.05, cubic=True), + num_points=11, + fit_type='polynomial', + fit_order=3, + vol_range=0.05, + axes=['x', 'y', 'z'], + strains=None, + ) + structure_dict = calculator.generate_structures() + result_dict = evaluate_with_ase( + task_dict=structure_dict, + ase_calculator=CP2K( + command=cp2k_command, + basis_set_file=os.path.join(resource_path, 'BASIS_SET'), + basis_set="DZVP-GTH-PADE", + potential_file=os.path.join(resource_path, 'GTH_POTENTIALS'), + pseudo_potential="GTH-PADE-q4", + ) + ) + fit_dict = calculator.analyse_structures(output_dict=result_dict) + print(fit_dict) + self.assertTrue(np.isclose(fit_dict['volume_eq'], 66.44252286131331, atol=1e-04)) + self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 72.38919826652857, atol=1e-04)) + self.assertTrue(np.isclose(fit_dict['b_prime_eq'], 4.453836551712821, atol=1e-04)) diff --git a/tests/test_phonons_cp2k.py b/tests/test_phonons_cp2k.py new file mode 100644 index 00000000..996b565a --- /dev/null +++ b/tests/test_phonons_cp2k.py @@ -0,0 +1,54 @@ +import os +import shutil + +from ase.build import bulk +from ase.calculators.cp2k import CP2K +from phonopy.units import VaspToTHz +import unittest + +from atomistics.calculators import evaluate_with_ase +from atomistics.workflows.phonons.workflow import PhonopyWorkflow + + +cp2k_command = "cp2k_shell.ssmp" +if shutil.which(cp2k_command) is not None: + skip_cp2k_test = False +else: + skip_cp2k_test = True + + +@unittest.skipIf( + skip_cp2k_test, "cp2k is not installed, so the cp2k tests are skipped." +) +class TestPhonons(unittest.TestCase): + def test_calc_phonons(self): + resource_path = os.path.join(os.path.dirname(__file__), "static", "cp2k") + calculator = PhonopyWorkflow( + structure=bulk("Al", a=4.05, cubic=True), + interaction_range=10, + factor=VaspToTHz, + displacement=0.01, + dos_mesh=20, + primitive_matrix=None, + number_of_snapshots=None, + ) + structure_dict = calculator.generate_structures() + result_dict = evaluate_with_ase( + task_dict=structure_dict, + ase_calculator=CP2K( + command=cp2k_command, + basis_set_file=os.path.join(resource_path, 'BASIS_SET'), + basis_set="DZVP-GTH-PADE", + potential_file=os.path.join(resource_path, 'GTH_POTENTIALS'), + pseudo_potential="GTH-PADE-q4", + ) + ) + mesh_dict, dos_dict = calculator.analyse_structures(output_dict=result_dict) + self.assertEqual((324, 324), calculator.get_hesse_matrix().shape) + self.assertTrue('qpoints' in mesh_dict.keys()) + self.assertTrue('weights' in mesh_dict.keys()) + self.assertTrue('frequencies' in mesh_dict.keys()) + self.assertTrue('eigenvectors' in mesh_dict.keys()) + self.assertTrue('group_velocities' in mesh_dict.keys()) + self.assertTrue('frequency_points' in dos_dict.keys()) + self.assertTrue('total_dos' in dos_dict.keys())