qp.analyze.multiwfn.charge_scheme

qp.analyze.multiwfn.charge_scheme(scr_dir_path, molden_file, multiwfn_path, charge_scheme)[source]

Calculate atomic partial charges using Multiwfn.

Runs Multiwfn to compute atomic charges using the specified charge partitioning scheme and saves the results to a .chg file.

Parameters:

  • scr_dir_path (str) – Directory containing the molden file (used for logging).

  • molden_file (str) – Filename of the molden file to process.

  • multiwfn_path (str) – Path to the Multiwfn executable.

  • charge_scheme (str) – Charge partitioning scheme. Must be one of: 'Hirshfeld', 'Voronoi', 'Mulliken', 'ADCH', 'Hirshfeld-I', 'CM5'.

Raises:

ValueError – If charge_scheme is not one of the supported schemes.

Notes

Output is written to {molden_base}_{charge_scheme}.chg in the current working directory. If this file already exists, the calculation is skipped.