Multiwfn forum / Intrinsic Atomic Orbitals analysis in Multiwfn

Re: Intrinsic Atomic Orbitals analysis in Multiwfn

dummy@example.com (sobereva) — Thu, 21 Nov 2019 10:28:24 +0000

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.

Intrinsic Atomic Orbitals analysis in Multiwfn

dummy@example.com (nature) — Thu, 21 Nov 2019 02:57:24 +0000

Hi,

Is there any plan to support Gerald Knizia's Intrinsic Atomic Orbitals analysis in Multiwfn?

https://pubs.acs.org/doi/10.1021/ct400687b