Effective core potentials for fully relativistic Dirac–Fock calculations

A fully relativistic effective core potential method has been developed for use in the valence-only Dirac–Fock self-consistent-field calculations for atoms and molecules. The effective potentials are constructed so that the atomic valence-only Dirac–Fock calculations reproduce the energies and the outer region of the corresponding valence spinors obtained from the full Dirac–Fock SCF calculations.