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alexbalboa

Member

Registered: 2018-11-17

Posts: 2

Maximal Orbital Analysis of Molecular Wavefunctions

Tian Lu,
I read a recent article "Maximal Orbital Analysis of Molecular Wavefunctions" that seems quite interesting. I was wondering if you may be able to implement this analysis within Multiwfn in the very near future
sincerely,
alex

Dupuis, M. and Nallapu, M., 2019. Maximal orbital analysis of molecular wavefunctions. Journal of computational chemistry, 40(1), pp.39-50.
https://doi.org/10.1002/jcc.25385

Abstract
We describe a new way to decompose one‐electron orbitals of a molecule into atom‐centered or fragment‐centered orbitals by an approach that we call “maximal orbital analysis” (MOA). The MOA analysis is based on the corresponding orbital transformation (COT) that has the unique mathematical property of maximizing any sub‐trace of the overlap matrix, in Hilbert metric sense, between two sets of nonorthogonal orbitals. Here, one set comprises the molecule orbitals (Hartree–Fock, Kohn–Sham, complete‐active‐space, or any set of orthonormal molecular orbitals), the other set comprises the basis functions associated with an atom or a group of atoms. We show in prototypical molecular systems such as a water dimer, metal carbonyl complexes, and a mixed‐valent transition metal complex, that the MOA orbitals capture very well key aspects of wavefunctions and the ensuing chemical concepts that govern electronic interactions in molecules.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Maximal Orbital Analysis of Molecular Wavefunctions

Thank you for bringing it to my attention. I will check this work when I have spare time. If I find the method valuable I will implement it into Multiwfn, and explicitly mention this point in "Update History" page of Multiwfn website.

However, unfortunately, because I am extremely busy in this year, therefore I am unable to implement it "in the very near future". If you are urgent to use this method to analyze your present problem, temporarily I suggest you ask for the analysis code from the correspondence author.

Best regards,

Tian