Article

Atomic charges derived from semiempirical methods

  1. Brent H. Besler1,
  2. Kenneth M. Merz Jr.2,
  3. Peter A. Kollman2,*

Article first published online: 7 SEP 2004

DOI: 10.1002/jcc.540110404

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Volume 11, Issue 4, pages 431–439, May 1990

Additional Information

How to Cite

Besler, B. H., Merz, K. M. and Kollman, P. A. (1990), Atomic charges derived from semiempirical methods. J. Comput. Chem., 11: 431–439. doi: 10.1002/jcc.540110404

Author Information

  1. 1

    Department of Chemistry, University of California, Berkeley, California 94720

  2. 2

    Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143

*Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143

Publication History

  1. Issue published online: 7 SEP 2004
  2. Article first published online: 7 SEP 2004
  3. Manuscript Accepted: 21 AUG 1989
  4. Manuscript Received: 4 MAY 1989

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

Get PDF (788K)

Abstract

It is demonstrated that semiempirical methods give electrostatic potential (ESP) derived atomic point charges that are in reasonable agreement with ab initio ESP charges. Furthermore, we find that MNDO ESP charges are superior to AM1 ESP charges in correlating with ESP charges derived from the 6-31G* basis set. Thus, it is possible to obtain 6-31G* quality point charges by simply scaling MNDO ESP charges. The charges are scaled in a linear (y = Mx) manner to conserve charge. In this way researchers desiring to carry out force field simulations or minimizations can obtain charges by using MNDO, which requires much less computer time than the corresponding 6-31G* calculation.

Get PDF (788K)