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#1 2024-09-25 07:16:47
- gao@gao@gao@gao
- Member
- Registered: 2024-09-25
- Posts: 2
Fingerprinting with Multiwfn
May I ask why the fingerprints I draw with the same cif file are not the same as those of others?
And I mapped it out like this
How can you tell who's right and who's wrong?Is it something to do with the center atom chosen?
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#2 2024-09-25 13:37:07
Re: Fingerprinting with Multiwfn
Perhaps the selected atoms or the entire model is different. If you have correctly constructed the cluster model and correctly selected center atoms, then the fingermap given by Multiwfn must be fully correct.
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#3 2024-09-27 13:55:11
- gao@gao@gao@gao
- Member
- Registered: 2024-09-25
- Posts: 2
Re: Fingerprinting with Multiwfn
I see that a previous teacher said that the spikes in the lower left corner represent hydrogen bonds to each other left and right, so do you know what those scattered dots in the upper right corner of my drawing represent?thank you！
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#4 2024-09-27 14:41:19
Re: Fingerprinting with Multiwfn
It doesn't has a clear meaning and doesn't exhibit evident interaction. It just shows that the vertex in the Hirshfeld surface is both far from the closest atom inside and outside.
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