Adapted Gaussian basis sets for the relativistic closed-shell atoms from helium to barium generated with the generator coordinate Dirac-Fock method

Abstract

The generator coordinate Dirac-Fock method for closed-shell atoms is applied to generate adapted Gaussian basis sets for the relativistic closed-shell atoms from He ( Z = 2) to Ba ( Z = 56). Our Dirac-Fock-Coulomb and Dirac-Fock-Breit energies, for all the atoms studied here (except for He and Mg), are better than the corresponding Dirac-Fock-Coulomb and Dirac-Fock-Breit energies attained with previous Gaussian basis sets. Except for the Mg, Si, Ar and Ca atoms our Dirac-Fock-Coulomb energies are lower than the corresponding ones obtained by numerical finite-difference calculations. A discussion on the generation of universal and adapted Gaussian basis sets is presented.