Suitability of the PM3‐derived molecular electrostatic potentials
- 1 July 1993
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 14 (7) , 799-808
- https://doi.org/10.1002/jcc.540140706
Abstract
A systematic study of the suitability of PM3‐derived molecular electrostatic potentials (MEPs) is presented. Forty‐six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6‐31G* wave function, as well as from the semiempirical MNDO and AM1 wave functions. The statistical results of the comparison analysis between semiempirical and ab initio 6‐31G* MEPs show that PM3 is in general reliable for the study of the MEP minima but a mediocre method as a source of electrostatic charges. © 1993 John Wiley & Sons, Inc.Keywords
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