diff --git a/gpu4pyscf/solvent/hessian/pcm.py b/gpu4pyscf/solvent/hessian/pcm.py index c6473fcf..cd22b710 100644 --- a/gpu4pyscf/solvent/hessian/pcm.py +++ b/gpu4pyscf/solvent/hessian/pcm.py @@ -83,6 +83,7 @@ def hess_nuc(pcmobj): return de def hess_qv(pcmobj, dm, verbose=None): + raise NotImplementedError("PCM analytical hessian is not tested") if not pcmobj._intermediates or 'q_sym' not in pcmobj._intermediates: pcmobj._get_vind(dm) gridslice = pcmobj.surface['gslice_by_atom']