stko.XTBResults

class stko.XTBResults(generator, output_file, extractor=<class 'stko._internal.calculators.extractors.xtb_extractor.XTBExtractor'>)[source]

Bases: object

Results class containing molecule xTB properties.

Methods

`get_electron_affinity`
`get_fermi_level`
`get_frequencies`
`get_full_dipole_moments`
`get_full_quadrupole_moments`
`get_homo_lumo_gap`
`get_homo_lumo_orbitals`
`get_ionisation_potential`
`get_qdip_quadrupole_moments`
`get_qonly_dipole_moments`
`get_qonly_quadrupole_moments`
`get_total_energy`
`get_total_free_energy`
`get_total_sasa`

Parameters:

generator (Generator)
output_file (Path | str)
extractor (type)

get_electron_affinity()[source]

Return type:: tuple[float, str]

get_fermi_level()[source]

Return type:: tuple[float, str]

get_frequencies()[source]

Return type:: tuple[float, str]

get_full_dipole_moments()[source]

Return type:: tuple[float, str]

get_full_quadrupole_moments()[source]

Return type:: tuple[float, str]

get_homo_lumo_gap()[source]

Return type:: tuple[float, str]

get_homo_lumo_orbitals()[source]

Return type:: tuple[float, str]

get_ionisation_potential()[source]

Return type:: tuple[float, str]

get_qdip_quadrupole_moments()[source]

Return type:: tuple[float, str]

get_qonly_dipole_moments()[source]

Return type:: tuple[float, str]

get_qonly_quadrupole_moments()[source]

Return type:: tuple[float, str]

get_total_energy()[source]

Return type:: tuple[float, str]

get_total_free_energy()[source]

Return type:: tuple[float, str]

get_total_sasa()[source]

Return type:: tuple[float, str]