Derivation of net atomic charges from molecular electrostatic potentials

Abstract

Abstract The dependence of net atomic charges, as derived from least‐squares fitting to electrostatic potentials, on molecular orientation and potential site location is critically examined. A unique rotationally invariant algorithm, in which the charges may be constrained to reproduce the molecular dipole moment, is presented and the results for several basis sets compared to previous work. Significant improvements in dipole moments derived from the unconstrained charges are noted.