ADAPTED GAUSSIAN-BASIS SETS FOR CLOSED-SHELL ATOMS FROM SAMARIUM TO NOBELIUM GENERATED WITH THE GENERATOR-COORDINATE DIRAC-FOCK METHOD

The Generator Dirac-Fock method for closed-shell atoms is applied to g enerate adapted Gaussian basis sets for the heavy atoms from Sm (Z = 6 2) to No (Z = 102) to be used in the calculations of electronic proper ties of atomic and molecular systems. Our Dirac-Fock-Coulomb and Dirac -Fock-Breit energies, for all atoms studied here are better than the c orresponding Dirac-Fock-Coulomb and Dirac-Fock-Breit energies attained with previous Gaussian basis sets. Besides, our Dirac-Fock-Coulomb en ergies (except for Yb that is equal) are lower than the corresponding ones obtained by numerical-finite-difference calculations. A discussio n between the generation of universal Gaussian basis sets and adapted Gaussian basis sets is presented. (C) 1997 Published by Elsevier Scien ce B.V.