Multiwfn forum

mkrompiec

Member

Registered: 2020-02-06

Posts: 1

dipole moment from CUBE/WFN file

Hi, I would like to compute dipole moment from a difference density (computed from two cube or wfn files). Is it possible?
Thanks,
Michal Krompiec
Merck KGaA & U Southampton

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: dipole moment from CUBE/WFN file

Hi,

It is in principle impossible. Electric dipole moment can be calculated based on .wfn file or .cube file recording electron density of a system.
Based on cube file of difference density, you can only calculate difference in dipole moment between these two systems.

Best regards,

Tian