Atomic charges derived from electrostatic potentials: A detailed study
Article first published online: 7 SEP 2004
Copyright © 1987 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 8, Issue 6, pages 894–905, September 1987
How to Cite
Chirlian, L. E. and Francl, M. M. (1987), Atomic charges derived from electrostatic potentials: A detailed study. J. Comput. Chem., 8: 894–905. doi: 10.1002/jcc.540080616
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Accepted: 5 JAN 1987
- Manuscript Received: 7 AUG 1986
A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non-iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO-3G, 3-21G and 6-31G*, are presented. Charges for a representative collection of molecules, comprising both first and second row atoms and anions are tabulated. The effects of using experimental and optimized geometries are explored. Charges derived from these fits are found to adequately reproduce SCF dipole moments. A small split valence representation, 3-21G, appears to yield consistently good results in a reasonable amount of time.