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Perturbative calculation of the Hartree–Fock interaction energy using orthogonalized orbitals
Author(s) -
Lukeš Vladimír,
Laurinc Viliam,
Biskupič Stanislav
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:2<81::aid-qua2>3.0.co;2-3
Subject(s) - biorthogonal system , basis set , hamiltonian (control theory) , chemistry , hartree–fock method , atomic orbital , perturbation theory (quantum mechanics) , interaction energy , perturbation (astronomy) , intermolecular force , computational chemistry , basis (linear algebra) , quantum mechanics , atomic physics , physics , molecule , density functional theory , mathematics , geometry , electron , mathematical optimization , wavelet transform , artificial intelligence , computer science , wavelet
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 interaction energies at the Hartree–Fock (HF) level. Numerical results for the (HF) 2 and (H 2 O) 2 systems in selected geometries are presented. The interaction‐energy components are compared with the results obtained from the standard supermolecular approach and the intermolecular perturbation theory based on the biorthogonal basis set. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 81–88, 1999