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#1 Re: Multiwfn and wavefunction analysis ? Orbital-weighted Fukui calculation ? 2024-09-09 06:32:36
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
#2 Multiwfn and wavefunction analysis ? Orbital-weighted Fukui calculation ? 2024-09-09 04:53:55
- sulphenic_samu
- Replies: 3
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
#3 Multiwfn and wavefunction analysis ? Fukui and Dual descriptor error with nitro compounds ? 2024-07-30 10:29:45
- sulphenic_samu
- Replies: 1
Hi, Dr. Tian Lu
I've been working with Fukui functions and Dual Descriptor calculation using Multiwfn as described in the section 4.22.1 of the Manual. I've replicated the example with phenol from scratch and everything works fine.
However, when I try to use nitro compounds, I get strange results regarding this particular nitro group, as both oxygen atoms (in the example image, O19 and O20) have very high positive values in the Dual Descriptor, indicating that they are electrophilic---which contradicts chemical intuition as they have a delocalized negative charge---and also with the carbon atoms that integrate the aromatic ring at which nitro group is bonded.
At this point I've tried many functionals and basis sets (B3LYP/6-31++G ; wB97XDD/def2TZVP; and some others), but always with the same qualitative results. I've even seen this in some papers already published. I was wondering if there is some sort of consideration on the calculations that I'm not taking into account, as quantum chemistry is not my field of expertise, or if this is completely normal within Fukui functions, or if there is a bug in the Multiwfn program.
Any advice would be awesome
Sincerely yours,
Samuel
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