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#1 Re: Multiwfn and wavefunction analysis » No bond paths appear around the sulfur atom in QTAIM diagram » 2022-06-24 16:21:24
Dear Tian
The sulfur (3, -3) CPs exist.
I use 6-31G** basis set for my calculations.
#2 Multiwfn and wavefunction analysis » No bond paths appear around the sulfur atom in QTAIM diagram » 2022-06-24 11:26:41
- sahop
- Replies: 4
Dear Tian Lu
I tried to plot the QTAIM diagram between some molecules using MultiWFN. To do this analysis, I used the .molden files generated by the NWCHEM software and then converted them to WFN files. In the final results, everything is ok, but only the bond paths do not appear around the sulfur atom. (An image of the problem is attached.)
I have done this analysis with other molecules before (Whether with the NWCHEM output or with other software outputs, but I have not had this problem.
I would be grateful if you could guide me.
best regards
Saeed Hosseinpoor
#3 Multiwfn and wavefunction analysis » perform NCI just for intermolecular interactions using multiwfn » 2021-08-28 12:51:46
- sahop
- Replies: 1
Hi
I am trying to perform the NCI for some molecules. but in the final image become too crowded. Is it possible to clean the image from the intramolecular surfaces?
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