Skip navigation
Skip navigation

Diagnostics of molecular orbital quality

Deng, Jia; Gilbert, Andrew; Gill, Peter


We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is thus applicable to both Hartree-Fock and density functional orbitals. One of the measures, the γ

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
Source: Canadian Journal of Chemistry
DOI: 10.1139/V10-039


File Description SizeFormat Image
01_Deng_Diagnostics_of_molecular_2010.pdf97.05 kBAdobe PDF    Request a copy

Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  19 May 2020/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator