Hi,
I am using PSI4 the version 1.8 (downloaded as LINUX/INSTALLER/3.8/STABLE RELEASE, v1.8.0) and facing the following error:
File “/home/koput/psi4conda/lib/python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 1846, in scf_helper
scf_wfn.set_PCM(core.PCM(pcmsolver_parsed_fname, pcm_print_level, scf_wfn.basisset()))
AttributeError: ‘psi4.core.RHF’ object has no attribute ‘set_PCM’
The input file is:
memory 256 gb
molecule{
0 1
the xyz coordinates here
}
set{
basis aug-cc-pvdz
reference rhf
guess sad
df_scf_guess false
e_convergence 5
r_convergence 2
roots_per_irrep [3]
freeze_core true
pcm true
pcm_scf_type total
pcm_cc_type pte
}
pcm = {
Units = Angstrom
Medium {
SolverType = IEFPCM
Solvent = Water }
Cavity {
RadiiSet = UFF
Type = GePol
Scaling = False
Area = 1.0
Mode = Implicit }
}
cc_energy, wfn = properties(‘eom-ccsd’, properties=[‘dipole’], return_wfn=True)
The PCMSolver was installed separately and the run script includes:
export PYTHONPATH=$pp/lib:$pcm/lib64/python:$PYTHONPATH
I would greatly appreciate any advice. Is any pcm-related input missing here?
Cheers,
Jacek