Journal of Chemical Physics, Vol.115, No.21, 9720-9726, 2001
Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules
An implementation of the relativistic multireference Fock-space coupled cluster method is presented which allows simultaneous calculation of potential surfaces for different oxidation states and electronic levels of a molecule, yielding values for spectroscopic constants and transition energies. The method is tested in pilot calculations on the I-2 and HgH molecules, and is shown to give a good and balanced description of various electronic states and energies.