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#1 2025-09-19 23:23:27

wham09
Member
Registered: 2025-09-19
Posts: 17

Question on NBO analysis

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.

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#2 2025-09-20 00:15:55

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 2,114
Website

Re: Question on NBO analysis

Hello,

There is no corresponding analysis in Multiwfn.

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#3 2025-09-20 01:07:37

wham09
Member
Registered: 2025-09-19
Posts: 17

Re: Question on NBO analysis

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

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#4 2025-09-20 13:02:21

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 2,114
Website

Re: Question on NBO analysis

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.

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