qp.analyze.multiwfn.get_coc

qp.analyze.multiwfn.get_coc(scr_dir_path, molden_file, fragment_atom_indices, selected_charge_scheme, multiwfn_path)[source]

Gets the center of partial charges of the atoms from the .chg file. Calculates the center of partial charges only for the given fragment atom indices.

Parameters:

  • scr_dir_path (str) – The directory containing the .chg file and molden file.

  • molden_file (str) – The molden file name, used to construct the .chg file name.

  • fragment_atom_indices (list of int) – A list of atom serial numbers to include in the calculation.

  • selected_charge_scheme (str) – The charge scheme used to generate the .chg file.

  • multiwfn_path (str) – Path to the Multiwfn executable, needed to generate the .chg file if missing.

Returns:

center_of_charge – List containing the x, y, z coordinates of the center of charge.

Return type:

list