stko.XTBExtractor

class stko.XTBExtractor(output_file)[source]

Bases: object

Extracts properties from xTB output files.

All formatting based on the 190418 version of xTB.

Parameters:: output_file (Path | str) – Output file to extract properties from.

output_file: Output file to extract properties from.

output_lines: List of all lines in as string in the output file.

total_energy: The total energy in the output_file. The energy is in units of a.u..

homo_lumo_gap: The HOMO-LUMO gap in the output_file. The gap is in units of eV.

fermi_level: The Fermi level in the output_file in units of eV.

qonly_dipole_moment: Components of the Q only dipole moment in units of Debye in List of the form [x, y, z].

full_dipole_moment: Components of the full dipole moment in units of Debye in List of the form [x, y, z, total].

qonly_quadrupole_moment: Components of the Q only traceless quadrupole moment in units of Debye in List of the form [xx, xy, xy, xz, yz, zz].

qdip_quadrupole_moment: Components of the Q+Dip traceless quadrupole moment in units of Debye in List of the form [xx, xy, xy, xz, yz, zz].

full_quadrupole_moment: Components of the full traceless quadrupole moment in units of Debye in List of the form [xx, xy, xy, xz, yz, zz].

homo_lumo_occ: Dictionary of List containing the orbital number, energy in eV and occupation of the HOMO and LUMO orbitals in the output_file.

total_free_energy: The total free energy in the output_file. The free energy is in units of a.u. and calculated at 298.15K.

frequencies: List of the vibrational frequencies in the output_file. Vibrational frequencies are in units of wavenumber and calculated at 298.15K.

ionisation_potential: The vertical ionisation potential in the output_file. Corresponds to the delta SCC IP.

electron_affinity: The vertical electron affinity in the output_file. Corresponds to the delta SCC EA.

total_sasa: The solvent-accessible surface area of the molecule from xtb.

Examples

import stko

data = stko.XTBExtractor(output_file)
total_energy = data.total_energy
homo_lumo_gap = data.homo_lumo_gap