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
β¦ LIBER β¦
Exchange repulsion between effective fragment potentials and ab initio molecules
β Scribed by Daniel D. Kemp; Jamie M. Rintelman; Mark S. Gordon; Jan H. Jensen
- Book ID
- 105886426
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 285 KB
- Volume
- 125
- Category
- Article
- ISSN
- 1432-2234
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