Diagnostics of molecular orbital quality

Jia Deng; Andrew T.B. Gilbert; Peter M.W. Gill

doi:10.1139/V10-039

Diagnostics of molecular orbital quality

Jia Deng, Andrew T.B. Gilbert, Peter M.W. Gill

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

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 diagnostic, ranges from γ = 0 (perfect) to γ = π/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.

Original language	English
Pages (from-to)	754-758
Number of pages	5
Journal	Canadian Journal of Chemistry
Volume	88
Issue number	8
DOIs	https://doi.org/10.1139/V10-039
Publication status	Published - Aug 2010

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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 diagnostic, ranges from γ = 0 (perfect) to γ = π/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.",

keywords = "Density functional theory, Hartree-Fock, Molecular orbital quality",

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AU - Gilbert, Andrew T.B.

AU - Gill, Peter M.W.

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N2 - 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 diagnostic, ranges from γ = 0 (perfect) to γ = π/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.

AB - 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 diagnostic, ranges from γ = 0 (perfect) to γ = π/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number of small atoms and ions.

KW - Density functional theory

KW - Hartree-Fock

KW - Molecular orbital quality

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U2 - 10.1139/V10-039

DO - 10.1139/V10-039

M3 - Article

SN - 0008-4042

VL - 88

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EP - 758

JO - Canadian Journal of Chemistry

JF - Canadian Journal of Chemistry

IS - 8

ER -

Diagnostics of molecular orbital quality

Abstract

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