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

摘要

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.