Optimization of parameters for semiempirical methods II. Applications
Article first published online: 7 SEP 2004
Copyright © 1989 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 10, Issue 2, pages 221–264, March 1989
How to Cite
Stewart, J. J. P. (1989), Optimization of parameters for semiempirical methods II. Applications. J. Comput. Chem., 10: 221–264. doi: 10.1002/jcc.540100209
- Issue published online: 7 SEP 2004
- Article first published online: 7 SEP 2004
- Manuscript Accepted: 2 NOV 1988
- Manuscript Received: 13 JUN 1988
MNDO/AM1-type parameters for twelve elements have been optimized using a newly developed method for optimizing parameters for semiempirical methods. With the new method, MNDO-PM3, the average difference between the predicted heats of formation and experimental values for 657 compounds is 7.8 kcal/mol, and for 106 hypervalent compounds, 13.6 kcal/mol. For MNDO the equivalent differences are 13.9 and 75.8 kcal/mol, while those for AM1, in which MNDO parameters are used for aluminum, phosphorus, and sulfur, are 12.7 and 83.1 kcal/mol, respectively. Average errors for ionization potentials, bond angles, and dipole moments are intermediate between those for MNDO and AM1, while errors in bond lengths are slightly reduced.