Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges: A comparison with ab initio values

G. Ferenczy, Christopher A. Reynolds, W. Graham Richards

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Abstract

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.

Original languageEnglish
Pages (from-to)159-169
Number of pages11
JournalJournal of Computational Chemistry
Volume11
Issue number2
DOIs
Publication statusPublished - 1990

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ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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