Uniform quality gaussian basis sets for molecular calculations. V. Property optimization: A study on H 2 O

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).