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.
ASJC Scopus subject areas
- Computational Mathematics