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Perturbative calculation of the Hartree–Fock interaction energy using orthogonalized orbitals

✍ Scribed by Vladimír Lukeš; Viliam Laurinc; Stanislav Biskupič

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 115 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:2<81::aid-qua2>3.0.co;2-3

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✦ Synopsis

A many-body perturbation theory based on the partitioning of the dimer Hamiltonian, formulated in an orthogonalized basis set, is used for the calculation of Ž . Ž . interaction energies at the Hartree᎐Fock HF level. Numerical results for the HF and 2 Ž . H O systems in selected geometries are presented. The interaction-energy components 2 2

are compared with the results obtained from the standard supermolecular approach and the intermolecular perturbation theory based on the biorthogonal basis set.

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