qp.analyze.molden

Process Molden files for Multiwfn analysis.

Functions

center_molden

Create a centered copy of a Molden file for dipole calculations.

correct_ecp_charges_inplace

Correct nuclear charges in a Molden file for ECP-treated elements.

process_molden

Translate atomic coordinates in a Molden file to center on a reference point.

translate_to_origin

Translate coordinates so a reference point is at the origin.