Atomic charges derived from a fast and accurate method for electrostatic potentials based on modified AM1 calculations

Abstract

AbstractAtomic charges derived from a recently described approach to the very rapid computation of AM1 electrostatic potentials (ESP) accurately parallel, but are ca. 20% smaller than, the corresponding HF/6‐31G* values. The dipole moments computed from the AM1 charges are virtually identical to those derived directly from the wave function and in rather better agreement with the experimental values than those computed using the HF/6‐31G* charges. Unlike other approaches to the semiempirical calculation of ESP‐derived charges, the present method also yields near HF/6‐31G* quality potentials close to the molecular periphery. For medium‐sized organic molecules (40‐100 basis functions), the method is approximately two orders of magnitude faster than those involving prior deorthogonalization of AM1 wave function and explicit computation of the full ESP integral matrix. © 1994 by John Wiley & Sons, Inc.