Multiwfn forum

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.