Towards a third order perturbation theory of intermolecular interactions without BSSE

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Abstract

A recursive formulation of the "biorthogonal" generalization of the Rayleigh-Schrödinger perturbation theory is given and applied to the problem of intermolecular interactions in the framework of the recent "Chemical Hamiltonian Approach" permitting to exclude BSSE at the level of the Hamiltonian. The third order energy correction terms which originate from the "pure" intermolecular interactions have been obtained explicitly.

Original languageEnglish
Pages (from-to)241-251
Number of pages11
JournalActa Physica Hungarica
Volume68
Issue number3-4
DOIs
Publication statusPublished - Dec 1990

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perturbation theory
interactions
formulations
energy

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  • Physics and Astronomy(all)

Cite this

Towards a third order perturbation theory of intermolecular interactions without BSSE. / Vibók, A.; Mayer, I.

In: Acta Physica Hungarica, Vol. 68, No. 3-4, 12.1990, p. 241-251.

Research output: Contribution to journalArticle

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