Effective core potentials for the cadmium and mercury atoms

Ab initio effective core potentials have been obtained for the cadmium and mercury atoms by the methods of Kahn et al., [J. Chem. Phys. 65, 3826 (1976)]. Both two and twelve valence electron representations of Cd and Hg were tested for various atom state-configurations by comparison with all-electron calculations. The generated potentials were used to obtain the equilibrium bond distances and molecular binding energies for the dichloride and dimethyl compounds of both atoms from single and optimum-double configuration self-consistent field calculations.