vibrav.molcas.output module

class vibrav.molcas.output.Output(path_stream_or_string, as_interned=False, nprint=30, name=None, description=None, meta=None, encoding=None, ignore=False)

Bases: Editor

This output editor is supposed to work for OpenMolcas. Currently it is only designed to parse the data required for this script.

parse_contribution()

Parse the Spin-Free contibutions to each Spin-Orbit state from a regular molcas Spin-Orbit RASSI calculation.

parse_rasscf(last_frame=True)

parse_rasscf_eigenvalues(last_frame=True)

parse_rasscf_eigenvectors(last_frame=True)

parse_rasscf_hamiltonian(last_frame=True)

parse_rasscf_ordering()

parse_sf_angmom()

Get the Spin-Free angular momentum.

Raises:

AttributeError – If it cannot find the angular momentum property. This is applicable to this package as it expects it to be present.

parse_sf_dipole_moment()

Get the Spin-Free electric dipole moment.

Raises:

AttributeError – If it cannot find the angular momentum property. This is applicable to this package as it expects it to be present.

parse_sf_energy()

Get the Spin-Free energies.

parse_sf_oscillator()

Get the printed Spin-Free oscillators.

parse_sf_quadrupole_moment()

Get the Spin-Free electric quadrupole moment.

Raises:

AttributeError – If it cannot find the angular momentum property. This is applicable to this package as it expects it to be present.

parse_so_energy()

Get the Spin-Orbit energies.

parse_so_oscillator()

Get the printed Spin-Orbit oscillators.