Jorge F. E.
Description:
Dirac-Fock calculations have been performed using a segmented contraction of Gaussian basis sets entirely generated from the Dirac-Fock Hamiltonian. Both Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations have been performed for Ar (Z=18), Ge (Z=32), Sn (Z=50), Xe (Z=54) and Hg (Z=80). It is found that contractions of large exponent bases of s and p symmetry species have little effect on the total and orbital energies for light atoms (Ar and Ge) and a large effect for intermediate (Sn and Xe) and heavy (Hg) atoms.