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Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H2O

✍ Scribed by Raymond Daudel; Raymond A. Poirier; Imre G. Csizmadia

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 483 KB
Volume: 21
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560210404

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✦ Synopsis

Abstract

Energy optimization (Eo) and property optimization (PO) were performed on the H~2~O molecule. A definition of the “optimality” κ, a dimensionless quantity of the form

has been proposed where ω~i~ is a weighting factor, 〈ǒ〉~i~ is the computed observable, and O~i~ is the corresponding property measured experimentally. The minimization of κ leads to property optimization methods (POM) which is a useful alternative to energy optimization methods (EOM).

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