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 Electrostatic Potentials for Molecular and Periodic Systems
โ Scribed by Chen, De-Li; Stern, Abraham C.; Space, Brian; Johnson, J. Karl
- Book ID
- 120993919
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 286 KB
- Volume
- 114
- Category
- Article
- ISSN
- 1089-5639
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๐ SIMILAR VOLUMES
A new approach for the calculation of electrostatic potential derived atomic charges is presented. Based on molecular orbital calculations in the PRDDOrM approximation, the new parametrized electrostatic potential ลฝ . PESP method is parametrized against ab initio MP2r6แ31G\*\* calculations. For a da
## 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
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