Atomic charges from modified Voronoi polyhedra

Abstract A method to calculate atomic charges from modified Voronoi polyhedra is presented. This method, a generalization of the method by Politzer and Harris (P. Politzer, R.R. Harris, J. Am. Chem. Soc., 92 (1970) 6451), yields charges of the same quality as the stockholder method (F.L. Hirshfeld, Theor. Chim. Acta (Berl), 44 (1977) 129), using discrete instead of diffuse boundaries.

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