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Diagrammatic non-degenerate RSPT for evaluation of ground-state energy of simple open-shell molecular systems
Authors:V Kvasnička  S Biskupič  V Laurinc
Institution:Faculty of Chemistry , Slovak Technical University , CS-880 37, Bratislava, Czechoslovakia
Abstract:The diagrammatic non-degenerate Rayleigh-Schrödinger perturbation theory and the coupled cluster approach are applied to the evaluation of the ground state energy of a simple open-shell molecular system described in the zeroth order approximation by a single determinant wavefunction. The corresponding hamiltonian is built up by the creation and annihilation operators introduced over an orthonormal set of restricted Hartree-Fock one-particle functions. The perturbation H1 is composed of one- and two-particle terms, the one-particle term depending in an explicit way upon the type of restricted Hartree-Fock theory used. The efficiency of the elaborated theory is illustrated for the BeH molecule.
Keywords:
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