Multiwfn forum

Abdelghani

Member

Registered: 2020-05-12

Posts: 3

condensed Fukui functions

Hi
I have calculated the Fukui functions of phenol which are in the examples and when I have compared the hirshfeld charges which are in the CDFT.txt file generated by Multiwfn with those calculated by Gaussian 09, I found that these values are not the same. Can I know why?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: condensed Fukui functions

Calculation of Hirshfeld charge replies on density of atoms in their free states, different programs employ different atomic densities. In the CDFT analysis module of Multiwfn, built-in atomic densities are employed for calculating Hirshfeld charges, they were carefully generated at robust and accurate calculation level, see Appendix 3 of Multiwfn manual for detail. I don't know how the atomic densities in Gaussian were generated, this point is not documented in Gaussian manual. If you find the difference between Multiwfn and Gaussian is notable, the Hirshfeld charges given by Multiwfn should be more reasonable.

Abdelghani

Member

Registered: 2020-05-12

Posts: 3

Re: condensed Fukui functions

Thank you for the clarifications.