Multiwfn forum / Fingerprinting with Multiwfn

Re: Fingerprinting with Multiwfn

dummy@example.com (sobereva) — Fri, 27 Sep 2024 14:41:19 +0000

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.

Re: Fingerprinting with Multiwfn

dummy@example.com (gao@gao@gao@gao) — Fri, 27 Sep 2024 13:55:11 +0000

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！

Re: Fingerprinting with Multiwfn

dummy@example.com (sobereva) — Wed, 25 Sep 2024 13:37:07 +0000

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.

Fingerprinting with Multiwfn

dummy@example.com (gao@gao@gao@gao) — Wed, 25 Sep 2024 07:16:47 +0000

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?