First-order intermolecular interaction energies from coupled-cluster Brueckner orbitals.
In: Journal of Chemical Physics (J.Chem.Phys.), Jg. 112 (2000) ; Nr. 16, S. 6949-6952
Zeitschriftenaufsatz / Fach: Chemie
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.