<![CDATA[Multiwfn forum / Zimmerman's Intermediate Localization (almost-canonical orbitals)]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1832 Fri, 29 May 2026 01:19:50 +0000 FluxBB <![CDATA[Re: Zimmerman's Intermediate Localization (almost-canonical orbitals)]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5696#p5696 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).

]]> Fri, 29 May 2026 01:19:50 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5696#p5696 <![CDATA[Zimmerman's Intermediate Localization (almost-canonical orbitals)]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5695#p5695 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.

]]> Thu, 28 May 2026 18:55:24 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5695#p5695