PCMSOLVER¶
Input File | Description |
---|---|
pcmsolver/ccsd-pte | coupled-cluster with PCM |
pcmsolver/opt-fd | PCM-SCF STO-3G geometry optimization by finite differences, with Z-matrix input |
pcmsolver/dipole | dipole moment for HF and B3LYP in presence of perturbation |
pcmsolver/dft | pcm |
pcmsolver/scf | pcm |