Investigation of a localised second-order Brueckner correlation method.
Local second-order Brueckner correlation potentials have been derived from their non-local counterparts by starting from the assumption that the orbitals generated by these potentials are the same. The structure of the local correlation potentials and its components have been analysed for the neon atom and a range of small molecules, namely HF, HCl, H(2)O, CO and ethyne. The orbitals from the local Brueckner correlation potentials yield first-order electric molecular properties which are close to those inferred from second-order Møller-Plesset theory and Brueckner coupled cluster doubles with perturbative triples.
Center of Theoretical Chemistry, Arhus University, Denmark. and@chem.au.dk
Andreas
A
Hesselmann