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

We have used the generator coordinate Dirac-Focb 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. (C) 2000 Published by Elsevier Science B.V.