PCMSOLVER

Input File

Description

pcmsolver/ghost

ghost atoms for the pcmsolver addon

pcmsolver/ccsd-pte

coupled-cluster with PCM

pcmsolver/dipole

dipole moment for HF and B3LYP in presence of perturbation updated B3LYP values due to new BraggSlater radii

pcmsolver/uhf-tdscf

UHF PCM TDSCF

pcmsolver/dft

pcm updated totalenergy to new BraggSlater radii values

pcmsolver/scf

pcm

pcmsolver/tdscf

PCM TDSCF Ref. values from lsdaton test case: opa_hf_H2O_noneq_pcmsolver.out

pcmsolver/opt-fd

PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input

pcmsolver/alpha

PCM dipole polarizabilities. Ref. values from lsdaton test case: static_alpha_hf_H2O_eq_pcmsolver.out