PCMSOLVER¶
Input File |
Description |
---|---|
dipole moment for HF and B3LYP in presence of perturbation updated B3LYP values due to new BraggSlater radii |
|
pcm |
|
ghost atoms for the pcmsolver addon |
|
PCM dipole polarizabilities. Ref. values from lsdaton test case: static_alpha_hf_H2O_eq_pcmsolver.out |
|
PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input |
|
PCM TDSCF Ref. values from lsdaton test case: opa_hf_H2O_noneq_pcmsolver.out |
|
UHF PCM TDSCF |
|
pcm updated totalenergy to new BraggSlater radii values |
|
coupled-cluster with PCM |