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Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory

✍ Scribed by Krishnan, R.; Frisch, M. J.; Pople, J. A.

Book ID
120584208
Publisher
American Institute of Physics
Year
1980
Tongue
English
Weight
412 KB
Volume
72
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Approximate fourth-order perturbation th
Approximate fourth-order perturbation theory of the electron correlation energy
✍ R. Krishnan; J. A. Pople πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 418 KB

## Abstract An approximate fourth‐order expression for the electron correlation energy in the MΓΈller–Plesset perturbation scheme is proposed. It takes into account all the contributions to the fourthorder energy neglecting only those of the triple‐substituted determinants. It is size consistent and

Analytical differentiation of the energy
Analytical differentiation of the energy contribution due to triple excitations in fourth-order MΓΈller-Plesset perturbation theory
✍ JΓΌrgen Gauss; Dieter Cremer πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 484 KB

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