A method of generating configuration functions without first solving the configuration interaction problem is proposed to form a compact multireference space. A new space of molecular orbitals is built on the basis of the Hartree-Fock equations with orthogonality constraints. The zeroth-order Hamilt
Application of many-body perturbation methods in a discrete orbital basis
β Scribed by M.A. Robb
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 379 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The many-body perturbation theory techniques used by Kelly to cslcuiate "pair correhtion energies" have been implemented in a discrete orbital basis using a set of coupled non-linear equations. The methodology differs from the usual "independent pair" methods in that the pairs arc coupled by "rearrangement" effects. Some numcriwl results on B-H are given to illustrate the utility of the method.
π SIMILAR VOLUMES
The ionization potentials and electron affinities are calculated by the use of the many-body Rayleigh-SchrBdinger perturbation theory. This approach is elaborated up to the third order, where each perturbation contribution can be interpreted by the diagrammatic method. Some simple illustrative calcu
We recently proposed (parts I and II' of this series of publications) a new method of infinite subsummation in the Mlrller-Plesset perturbation series with the objective of "effecting wnvergenee of otherwise divergent series". In the present work we undertake to study the importance of a shift of un