The Raylcigh-Schrijdinger perturbation treatment accompanied by a multipole expansion of the interaction potential can be used in quantum-mechanical studies of long-range intermolecular interactions. In this paper we obtain a closed espression for the anisotropic pair-wise non-additive part of the s
β¦ LIBER β¦
Higher-order contributions to the intermolecular energy in the perturbation treatment of long-range forces in the light of spherical tensor theory
β Scribed by Piotr Piecuch
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 687 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0009-2614
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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