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Suitability of the PM3-derived molecular electrostatic potentials

✍ Scribed by Carlos Alemán; F.J. Luque; M. Orozco

Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
832 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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