Systematic study of the parameters determining stockholder charges

The stockholder recipe to calculate atomic charges requires the definition of the so-called promolecule density. This density is defined in terms of the densities of the atoms of the molecule which are determined by their spectroscopic state and the level of theory used. In this study the basis set dependence, the effect of the atomic spectroscopic state and electron correlation upon stockholder charges are investigated. (C) 2000 Elsevier Science B.V. All rights reserved.