THE NATURAL ATOMIC ORBITAL POINT-CHARGE MODEL FOR PM3 - MULTIPOLE MOMENTS AND MOLECULAR ELECTROSTATIC POTENTIALS
Beck B, Rauhut G, Clark T (1994)
Publication Status: Published
Publication Type: Journal article
Publication year: 1994
Journal
Publisher: Wiley-Blackwell
Book Volume: 15
Pages Range: 1064-1073
Journal Issue: 10
Abstract
The natural atomic orbital/point (NAG-PC) model originally developed to calculate molecular electrostatic potentials (MEPs) and multiple moments based on the AM1 wave function has been extended to PM3. As for AM1, NAO-PC/PMS reproduces dipole moments calculated by the standard PM3 method very well. There is also a surprisingly good correlation between experimental and calculated quadrupole moments. The MEPs calculated using PM3/NAO-PC are found to be in better agreement with those given by RHF/6-31G* than those obtained from the PM3 wave function using Coulson charges. On the other hand, the NAG-PC model is often slightly worse then the method implemented in MOPAC-ESP. The MEPs calculated using our model based on the PM3 wave function are often in better agreement with those given by RHF/6-31G* than those obtain with AM1. (C) 1994 by John Wiley and Sons, Inc.
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Germany (DE)How to cite
APA:
Beck, B., Rauhut, G., & Clark, T. (1994). THE NATURAL ATOMIC ORBITAL POINT-CHARGE MODEL FOR PM3 - MULTIPOLE MOMENTS AND MOLECULAR ELECTROSTATIC POTENTIALS. Journal of Computational Chemistry, 15(10), 1064-1073. https://doi.org/10.1002/jcc.540151003
MLA:
Beck, Bernd, Guntram Rauhut, and Timothy Clark. "THE NATURAL ATOMIC ORBITAL POINT-CHARGE MODEL FOR PM3 - MULTIPOLE MOMENTS AND MOLECULAR ELECTROSTATIC POTENTIALS." Journal of Computational Chemistry 15.10 (1994): 1064-1073.
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