RELATIVISTIC UNIVERSAL GAUSSIAN-BASIS SET FOR DIRAC-FOCK-COULOMB AND DIRAC-FOCK-BREIT SCF CALCULATIONS ON HEAVY-ATOMS

A relativistic universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations on heavy atoms. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the high-Z neutral atoms, Ba (Z= 56) through Rn (Z = 86). The accuracy of the total Dirac-Fock-Coulomb energies calculated for the Ba through Rn atoms with this universal Gaussian basis set is within a few parts in 10(7) as compared to the corresponding energies obtained by the numerical finite difference Dirac-Fock method.