MULTIREFERENCE COUPLED CLUSTER THEORY IN FOCK SPACE - WITH AN APPLICATION TO S-TETRAZINE

A Fock space multireference coupled cluster method based on incomplete model spaces is described. Some of the essential computational aspects of the theory are discussed with the aid of the diagrammatic representation of the equations. An application to the calculation of ionization potentials and excitation energies of s-tetrazine is presented along with comparisons with conventional ab initio calculations and experimental results.