Molecular electrostatic potentials: Comparison ofab initioand CNDO results
β Scribed by C. Giessner-Prettre; A. Pullman
- Book ID
- 104792045
- Publisher
- Springer
- Year
- 1972
- Tongue
- English
- Weight
- 320 KB
- Volume
- 25
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
MEPSIM is a computational system which allows an integrated computation, analysis, and comparison of molecular electrostatic potential (MEP) distributions. It includes several modules. Module MEPPLA supplies MEP values for the points of a grid defined on a plane which is specified by a set of three
The suitability of the two most widely used strategies to compute semiempirical MEPs is examined. For this purpose, MEP minima, electrostatic charges, and dipoles for a large number of molecules were computed at the AM1, MNDO, and PM3 levels using both the NDDO strategy developed by Ferenczy, Reynol