qp.analyze.multiwfn.calc_dipole

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

Calculate the substrate dipole moment using Multiwfn.

Computes the molecular dipole moment of the substrate fragment using the center of mass as the reference point. The molden file is first translated so that the substrate center of mass is at the origin.

Parameters:

  • scr_dir_path (str) – Directory containing the molden file (typically method/scr/).

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

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

  • charge_scheme (str) – Charge scheme name (passed for API consistency but not used in dipole calculation).

Notes

Outputs are written to: - {molden_base}_dipole_com.out - raw Multiwfn output - {molden_base}_dipole_com.csv - parsed dipole components (a.u.)

The substrate atoms are identified from 0.pdb in the cluster directory.