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Charges derived from distributed multipole series

✍ Scribed by György G. Ferenczy

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
441 KB
Volume
12
Category
Article
ISSN
0192-8651

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✦ Synopsis

A novel method to calculate electrostatic charges is proposed. Partial charges are fitted to reproduce the electrostatic potential of a distributed multipole series without explicitly evaluating electrostatic potentials. The calculation is economical and results in charges reflecting the symmetry properties of charge centers and being independent of molecular orientation.

📜 SIMILAR VOLUMES

Atomic charges derived from semiempirica
Atomic charges derived from semiempirical methods
✍ Brent H. Besler; Kenneth M. Merz Jr.; Peter A. Kollman 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 788 KB

It is demonstrated that semiempirical methods give electrostatic potential (ESP) derived atomic point charges that are in reasonable agreement with ab initio ESP charges. Furthermore, we find that MNDO ESP charges are superior to AM1 ESP charges in correlating with ESP charges derived from the 6-31G