Hesselmann, Andreas; Jansen, Georg:
First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals.
In: Journal of Chemical Physics (J.Chem.Phys.), Jg. 112 (2000), Heft 16, S. 6949 - 6952
2000Artikel/Aufsatz in Zeitschrift
Chemie
Titel:
First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals.
Autor(in):
Hesselmann, Andreas; Jansen, GeorgLSF
Erscheinungsjahr
2000

Abstract:

It is investigated to which extent the effect of intramol. electron correlation on intermol. first-order Coulomb and exchange energies can be accounted for when solely the ref. determinant of the Brueckner coupled-cluster-doubles scheme is used to construct the charge d. and the d. matrixes of the monomers. Considering the dimers He2, Ne2, Ar2, NeAr, NeHF, ArHF, (H2)2, (HF)2, and (H2O)2 the Brueckner orbital approxn. in general is found to improve considerably upon the results of the Hartree-Fock determinant.