extract_molden.extract_properties#

extract_molden.extract_properties(file, mol=None)#

Extracts the data from a molden file. If a molecule is specified, the orbitals information will be added to the molecule.

Parameters:

  • file (str)

  • mol (molecule, optional) – If a moleccule

Returns:

  • atom_names (list)

  • atom_position (ndarray)

  • AO_list (list)

  • AO_type_list (list)

  • MO_list (list)

  • MO_energy (list)