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Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio values
Author(s) -
Ferenczy Gyorgy G.,
Reynolds Christopher A.,
Richards W. Graham
Publication year - 1990
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.540110202
Subject(s) - ab initio , atomic charge , electrostatics , chemistry , ab initio quantum chemistry methods , electrostatic interaction , atomic physics , computational chemistry , wave function , molecular physics , physics , chemical physics , molecule , organic chemistry
Electrostatic potentials calculated from AM1 wave functions have been compared with ab initio STO‐3G values and qualitative agreement has been found. Atomic charges derived from AM1 electrostatic potentials for both experimental and AM1 optimized geometries are of comparable quality with STO‐3G potential derived charges. These results suggest that the AM1 electrostatic potential may be useful both in its own right and also for deriving atomic charges for use in molecular dynamics studies.