Charge transfer interaction in the effective fragment potential method
β Scribed by Li, Hui; Gordon, Mark S.; Jensen, Jan H.
- Book ID
- 121845812
- Publisher
- American Institute of Physics
- Year
- 2006
- Tongue
- English
- Weight
- 493 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
## Abstract The Effective Fragment Potential (EFP) method for solvation decreases the cost of a fully quantum mechanical calculation by dividing a chemical system into an __ab initio__ region that contains the solute plus some number of solvent molecules, if desired, and an βeffective fragmentβ reg
The effective fragment potential (ErP) approximation within the ab initio hi0 method is proposed. Only the active electrons of a molecule are explicitly taken into account. the rest of the molecule being replaced by an effective potential. Corrsldcring NH3 LIS 1 two-electron system. the potcnrial pa