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#1 Yesterday 23:23:27
- wham09
- Member
- Registered: Yesterday
- Posts: 7
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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#3 Today 01:07:37
- wham09
- Member
- Registered: Yesterday
- Posts: 7
Re: Question on NBO analysis
I see. Would you say it is currently not possible at all (using any software)?
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