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Diagnostics of molecular orbital quality

Deng, Jia; Gilbert, Andrew; Gill, Peter

Description

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
URI: http://hdl.handle.net/1885/60300
Source: Canadian Journal of Chemistry
DOI: 10.1139/V10-039

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