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Diagnostics of molecular orbital quality

Date

Authors

Deng, Jia

Gilbert, Andrew

Gill, Peter

Publisher

NRC Research Press

Abstract

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

Keywords

Keywords: Density functionals; Fock operators; Hartree-fock; Orbitals; Molecular modeling; Molecular orbitals; Surface structure; Density functional theory Density functional theory; Hartree-Fock; Molecular orbital quality

URI

http://hdl.handle.net/1885/60300

Collections

ANU Research Publications

Source

Canadian Journal of Chemistry

Type

Journal article

DOI

10.1139/V10-039

Restricted until

2037-12-31

Downloads

File

Description

01_Deng_Diagnostics_of_molecular_2010.pdf (97.05 KB)