Elimination of energy denominators in Møller—Plesset perturbation theory by a Laplace transform approach
✍ Scribed by Jan Almlöf
- Book ID
- 107734988
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 168 KB
- Volume
- 181
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
On the basis of generalized valence bond calculations we propose a new type of structure for the Silo cluster. This structure is found to have large intra-pair correlation effects, suggesting the inadequacy of a single determinant reference wave function in conjunction with Moller-Plesset perturbati
## Abstract The interaction energies of ubiquitous weakly polar interactions in proteins are comparable with those of hydrogen bonds, consequently, they stabilize local, secondary, and tertiary structures. However, the most widely‐used density functionals fail to describe the weakly polar interacti
Formulae for the analytical differentiation of the energy contribution due to triple (T) excitations within fourth-order Msller-Plesset (MP4) perturbation theory are derived. Combining these formulae with previously derived formulae for the evaluation of analytical first derivatives of the energy co