Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules

An implementation of the relativistic multireference Fock-space coupled clu ster method is presented which allows simultaneous calculation of potential surfaces for different oxidation states and electronic levels of a molecul e, yielding values for spectroscopic constants and transition energies. The method is tested in pilot calculations on the I-2 and HgH molecules, and i s shown to give a good and balanced description of various electronic state s and energies. (C) 2001 American Institute of Physics.