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First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals (2000)

Heßelmann, Andreas ; Jansen, Georg

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 112 (2000), S. 6949-6952

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: It is investigated to which extent the effect of intramolecular electron correlation on intermolecular first-order Coulomb and exchange energies can be accounted for when solely the reference determinant of the Brueckner coupled-cluster-doubles scheme is used to construct the charge density and the density matrices of the monomers. Considering the dimers He2, Ne2, Ar2, NeAr, NeHF, ArHF, (H2)2, (HF)2, and (H2O)2 the Brueckner orbital approximation in general is found to improve considerably upon the results of the Hartree–Fock determinant. © 2000 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.481309

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