Multiwfn forum

wetcat2

Member

Registered: 2026-05-28

Posts: 1

Zimmerman's Intermediate Localization (almost-canonical orbitals)

I am curious if the creator of multiwfn, or community, may offer any commentary on the method described in this article:

"Orbitals with intermediate localization and low coupling: Spanning the gap between canonical and localized orbitals"
Zimmerman, P. M. et al. The Journal of Chemical Physics 2015. doi:10.1063/1.4923084.

An set of orbitals that is sufficiently local to interpret chemically, while also having (somewhat) well-defined energies, is appealing for the interpretation of subsequent property calculations with the orbitals.

Is any such method implemented in multiwfn?

Thanks for your time, and for sharing multiwfn.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,239

Website

Re: Zimmerman's Intermediate Localization (almost-canonical orbitals)

I didn't notice this paper before and temporarily don't have adequate time to carefully look into it. Multiwfn is not only able to generate localized molecular orbitals, but also as AdNDP orbitals (may also be viewed as intermediate localized orbitals. see Section 3.17 of Multiwfn manual), and yield their physically meaningful energies (in terms of expectation of Fock or KS operator).