Highly accurate relativistic gaussian basis sets for closed-shell atoms from He through to No

Abstract

We have used the generator coordinate Dirac–Fock method for closed shell atoms, to generate accurate adapted Gaussian basis sets for ab initio relativistic self-consistent field calculations of some atoms from He ( Z=2) through to No ( Z=102). For all atoms studied, our Dirac–Fock–Coulomb and Dirac–Fock–Breit total energies are better than the corresponding ones obtained with previous larger Gaussian basis sets. Except for the Hg atom, our Dirac–Fock–Coulomb total energies are always equal to or lower than those calculated with the numerical finite-difference method (GRASP2 package). For No, we compare our Dirac–Fock–Coulomb and Dirac–Fock–Breit orbital energies with the corresponding values obtained with other approaches.