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Suitability of the PM3‐derived molecular electrostatic potentials
Author(s) -
Alemán Carlos,
Luque F.J.,
Orozco M.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140706
Subject(s) - mndo , ab initio , dipole , wave function , maxima and minima , computational chemistry , chemistry , electrostatics , molecular physics , atomic physics , physics , molecule , mathematics , organic chemistry , mathematical analysis
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.