Multiwfn forum / Orbital-weighted Fukui calculation

Re: Orbital-weighted Fukui calculation

dummy@example.com (sobereva) — Tue, 10 Sep 2024 06:07:08 +0000

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.

Re: Orbital-weighted Fukui calculation

dummy@example.com (sulphenic_samu) — Mon, 09 Sep 2024 06:32:36 +0000

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

Re: Orbital-weighted Fukui calculation

dummy@example.com (sobereva) — Mon, 09 Sep 2024 05:23:46 +0000

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

Orbital-weighted Fukui calculation

dummy@example.com (sulphenic_samu) — Mon, 09 Sep 2024 04:53:55 +0000

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