Adapted Gaussian basis sets for closed-shell atoms from samarium to nobelium generated with the generator coordinate Dirac-Fock method Original Research Article

The Generator Dirac-Fock method for closed-shell atoms is applied to generate adapted Gaussian basis sets for the heavy atoms from Sm (Z = 62) to No (Z = 102) to be used in the calculations of electronic properties of atomic and molecular systems. Our Dirac-Fock-Coulomb and Dirac-Fock-Breit energies, for all atoms studied here are better than the corresponding Dirac-Fock-Coulomb and Dirac-Fock-Breit energies attained with previous Gaussian basis sets. Besides, our Dirac-Fock-Coulomb energies (except for Yb that is equal) are lower than the corresponding ones obtained by numerical-finite-difference calculations. A discussion between the generation of universal Gaussian basis sets and adapted Gaussian basis sets is presented.