MULTIREFERENCE COUPLED-CLUSTER METHOD USING A SINGLE-REFERENCE FORMALISM

A multireference coupled-cluster singles and doubles method utilizing two reference determinants which differ by a two electron excitation is proposed. One of these determinants is selected as the formal reference determinant. The proposed method includes single-reference coupled-cluster equations truncated after quadruples. These equations are graphically derived using Feynman diagrams. The appropriate restrictions are then placed on the triple and quadruple amplitudes to allow only those amplitudes which correspond to single and double excitations from the second reference determinant.