Segmented contractions of relativistic Gaussian basis sets

Abstract

Dirac—Fock—Roothaan calculations have been performed using various sizes of contractions of Gaussian basis sets for iodine ( Z = 53) and gold ( Z = 79). The results show that contraction of large exponent bases of s and p symmetry species have large effects on the total energies and the orbital energies. A procedure for forming contracted basis sets for use in relativistic calculations is suggested.