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Atomic charges derived from semiempirical methods

✍ Scribed by Brent H. Besler; Kenneth M. Merz Jr.; Peter A. Kollman

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 788 KB
Volume: 11
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540110404

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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

VESPA: A new, fast approach to electrost

VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods

✍ Beck, Bernd; Clark, Timothy; Glen, Robert C. 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 321 KB 👁 3 views

An improved semiempirical method for computing electrostatic potential-derived atomic charges is described. It includes a very fast algorithm for the generation of the grid points around the molecule and the calculation of the electrostatic potential at these points. The dependency of the atomic poi

Atomic charges derived from semiempirica

Atomic charges derived from semiempirical electrostatic potentials; an interaction energy method

✍ Peter L. Cummins; Jill E. Gready 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 520 KB

Atomic charges derived from different me

Atomic charges derived from different methods: A comparative study applied to SO2 heterocycles

✍ Isabel Rozas 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 218 KB 👁 2 views

Atomic charges were calculated at ab initio level using different methods of charge determination to compare them and estimate their utility in the electronic description of heterocycles containing the SO moiety. Those procedures implemented on 2 w the Gaussian92 program were included Mulliken popul

Atomic charges derived from electrostati

Atomic charges derived from electrostatic potentials: A detailed study

✍ Lisa Emily Chirlian; Michelle Miller Francl 📂 Article 📅 1987 🏛 John Wiley and Sons 🌐 English ⚖ 864 KB

A new algorithm for fitting atomic charges to molecular electrostatic potentials is presented. This method is non-iterative and rapid compared to previous work. Results from a variety of gaussian basis sets, including STO-3G, 3-21G and 6-31G*, are presented. Charges for a representative collection o

Charges derived from distributed multipo

Charges derived from distributed multipole series

✍ György G. Ferenczy 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 441 KB

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 pr