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#1 2019-11-21 02:57:24
- nature
- Member
- Registered: 2019-11-21
- Posts: 1
Intrinsic Atomic Orbitals analysis in Multiwfn
Hi,
Is there any plan to support Gerald Knizia's Intrinsic Atomic Orbitals analysis in Multiwfn?
https://pubs.acs.org/doi/10.1021/ct400687b
Last edited by nature (2019-11-21 03:10:01)
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#2 2019-11-21 10:28:24
Re: Intrinsic Atomic Orbitals analysis in Multiwfn
I noticed this method before, but I tend to first implement natural population analysis (NPA), which can generate natural atomic orbitals as a byproduct, I believe this is more meaningful than IAO.
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