TY - JOUR
T1 - Semiempirical AM1 electrostatic potentials and AM1 electrostatic potential derived charges
T2 - A comparison with ab initio values
AU - Ferenczy, G.G.
AU - Reynolds, C.A.
AU - Richards, W.G.
PY - 1990/3
Y1 - 1990/3
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?eid=2-s2.0-84986450629&partnerID=MN8TOARS
U2 - 10.1002/jcc.540110202
DO - 10.1002/jcc.540110202
M3 - Article
SN - 0192-8651
VL - 11
SP - 159
EP - 169
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 2
ER -