Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

Sofie Van Damme; Patrick Bultinck; Stijn Fias

doi:10.1021/ct800394q

Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

J Chem Theory Comput. 2009 Feb 10;5(2):334-40. doi: 10.1021/ct800394q.

Authors

Sofie Van Damme¹, Patrick Bultinck¹, Stijn Fias¹

Affiliation

¹ Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Gent, Belgium.

PMID: 26610109
DOI: 10.1021/ct800394q

Abstract

It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.