Multiwfn forum / Question on NBO analysis

Re: Question on NBO analysis

dummy@example.com (sobereva) — Sat, 20 Sep 2025 13:02:21 +0000

You may use NLMO analysis in NBO code to check composition of NBOs of fragment B in the NLMO corresponding to the bond of interest in fragment A.

Re: Question on NBO analysis

dummy@example.com (wham09) — Sat, 20 Sep 2025 01:07:37 +0000

I see. Would you say it is currently not possible at all (using any software)?

Re: Question on NBO analysis

dummy@example.com (sobereva) — Sat, 20 Sep 2025 00:15:55 +0000

Hello,

There is no corresponding analysis in Multiwfn.

Question on NBO analysis

dummy@example.com (wham09) — Fri, 19 Sep 2025 23:23:27 +0000

Dear all,

What I want to do is as below:

Let's say there is a complex, consisting of 2 fragments (just like the situation of CDA analysis). There would be an NBO of a certain chemical bond of interest in the structure of the fragment A, whose electron density map would be reorganized in some extent when the fragment A and B form the whole complex. What I want to do is find out which NBO's in the structure of fragment B are responsible for this NBO reorganization (as well as the nature of the interactions and the % contributions).

Would this be possible by Multiwfn? Thank you very much in advance.