UNIVERSAL GAUSSIAN-BASIS SET FOR RELATIVISTIC CALCULATIONS ON ATOMS AND MOLECULES

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.