Relativistic universal Gaussian basis set for Dirac—Fock—Coulomb and Dirac—Fock—Breit SCF calculations on heavy atoms

Abstract

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.