Atomic charges derived from semiempirical methods
Article first published online: 7 SEP 2004
Copyright © 1990 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 11, Issue 4, pages 431–439, May 1990
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
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Accepted: 21 AUG 1989
- Manuscript Received: 4 MAY 1989
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.