Diagnostics of molecular orbital quality

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Diagnostics of molecular orbital quality

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 g diagnostic, ranges from g = 0 (perfect) to g = p/2 (poor) and is conceptually simple. We illustrate its usefulness by applying it to a number ...

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ژورنال

عنوان ژورنال: Canadian Journal of Chemistry

سال: 2010

ISSN: 0008-4042,1480-3291

DOI: 10.1139/v10-039