molecule.calculate_MO_chosen

molecule.calculate_MO_chosen(MO_chosen)

Calculate a molecular orbitals for a molecule and puts it in molecule.properties[“MO_calculated”][MO_chosen]

If no grids were associated with the molecule, it will automatically create all atomic grids If the AO were not calculated it will also calculate them By default the MO are normalized to the occupancy of the MO That means that in restricted calculations, they are normalized to 2

Parameters:

MO_chosen (int) – the number of the molecular orbital starting at 0

Returns:

MO_calculated_list (ndarray)