Using fuzzy set theory to assess basis set quality

An algorithm, based on Zadehʹs fuzzy set theory, to make an adequate basis set choice to compute simultaneously a number of molecular properties within Roothaanʹs algebraic approximation is presented. Its usefulness is illustrated by analyzing fuzzy set predictions and actual results from molecular calculations on NiH2, a system for which it has been recently shown that the choice of an adequate basis set is important.