Multiwfn forum

sulphenic_samu

Member

Registered: 2024-07-30

Posts: 3

Orbital-weighted Fukui calculation

Hi there!

I was wondering about the method that Multiwfn uses for Orbital-weighted Fukui index condensation into atoms.

This comes to my mind as I don't know what would be the difference when calculating OW-indexes with Multiwfn, and with the "TAFF" pipeline proposed by the authors in their paper (https://doi.org/10.1002/jcc.24699) which explicitly uses Topological Analysis. Does Multiwfn use the Topological Analysis proposed by the developers of the OW method? 

Thanks in advance!

- Samuel

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Orbital-weighted Fukui calculation

Dear Samuel,

In main function 22, Multiwfn calculates condensed orbital-weighted Fukui function based on Hirshfeld atomic spaces, which is not relevant to topology analysis. (However, if you want, Multiwfn is also capable of performing topology analysis for orbital-weighted Fukui function)

Best,

Tian

sulphenic_samu

Member

Registered: 2024-07-30

Posts: 3

Re: Orbital-weighted Fukui calculation

Thanks a lot for your quick response!

Is there a section in the Multiwfn Manual which explains how to do the Topological Analysis? Or where can I learn about this approach.

- Samuel

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Orbital-weighted Fukui calculation

Multiwfn manual Section 4.2 provides many examples of performing topology analysis. Multiwfn is able to perform topology analysis on any real space function via main function 2.