extract_orca.extract_properties

extract_orca.extract_properties(file, mol=None)

Extract the Excited states calculations from an ORCA output and adds the properties to a molecule.

Parameters:

• file (str)

• mol (molecule object, optional) – If defined, the lists will be put inside the molecule properties

Returns:

• transition_energy (list)

• transition (list)

• transition_factor (list) – All the lists are sorted by energy