๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

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

โœ Scribed by Peter L. Cummins; Jill E. Gready


Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
520 KB
Volume
174
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Atomic charges derived from electrostati
โœ Lisa Emily Chirlian; Michelle Miller Francl ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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

VESPA: A new, fast approach to electrost
โœ Beck, Bernd; Clark, Timothy; Glen, Robert C. ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 321 KB ๐Ÿ‘ 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
โœ Brent H. Besler; Kenneth M. Merz Jr.; Peter A. Kollman ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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

Atomic charges derived from a fast and a
โœ Bingze Wang; George P. Ford ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 591 KB

## Abstract Atomic charges derived from a recently described approach to the very rapid computation of AM1 electrostatic potentials (ESP) accurately parallel, but are ca. 20% smaller than, the corresponding HF/6โ€31G\* values. The dipole moments computed from the AM1 charges are virtually identical

Comparison of methods for deriving atomi
โœ Sigfridsson, Emma; Ryde, Ulf ๐Ÿ“‚ Article ๐Ÿ“… 1998 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 226 KB ๐Ÿ‘ 1 views

Four methods for deriving partial atomic charges from the ลฝ quantum chemical electrostatic potential CHELP, CHELPG, Merz-Kollman, and . RESP have been compared and critically evaluated. It is shown the charges strongly depend on how and where the potential points are selected. Two alternative method