Universal Gaussian basis set for relativistic calculations on atoms and molecules

Abstract

A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. 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 atoms, He ( Z = 2) through Xe ( Z = 54). The total Dirac—Fock—Coulomb energies calculated with the relativistic universal Gaussian basis set are in excellent agreement with the corresponding energies obtained by the numerical finite difference Dirac—Fock method. The computed Breit interaction energies are convergent to at least five figures for all the systems studied.