Multiwfn forum

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)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

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.