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
Atomic charges derived from semiempirical electrostatic potentials; an interaction energy method
โ 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
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๐ SIMILAR VOLUMES
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
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
## 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/6โ31G\* values. The dipole moments computed from the AM1 charges are virtually identical
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