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Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H 2 O
Author(s) -
Daudel Raymond,
Poirier Raymond A.,
Csizmadia Imre G.
Publication year - 1982
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560210404
Subject(s) - weighting , property (philosophy) , dimensionless quantity , gaussian , energy minimization , observable , minification , energy (signal processing) , basis (linear algebra) , mathematical optimization , statistical physics , optimization problem , quality (philosophy) , computational chemistry , mathematics , computer science , physics , chemistry , thermodynamics , quantum mechanics , geometry , philosophy , epistemology , acoustics
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\documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm optimality} \equiv \kappa = \left({\sum\limits_i {\left[{\omega _i \left\langle {\hat o} \right\rangle _i - O_i } \right]^2 } } \right) $$\end{document}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).