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#1 2024-09-09 04:53:55
- sulphenic_samu
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- 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
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#2 2024-09-09 05:23:46
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
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#3 2024-09-09 06:32:36
- 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
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#4 2024-09-10 06:07:08
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.
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