STANDARDIZED BASIS-SETS FOR HIGH-LEVEL-CORRELATED RELATIVISTIC CALCULATIONS OF ATOMIC AND MOLECULAR ELECTRIC PROPERTIES IN THE SPIN-AVERAGED DOUGLAS-KROLL (NO-PAIR) APPROXIMATION .1. GROUPS IB AND IIB

The technique developed earlier for the generation of the so-called fi rst-order polarized basis sets for accurate non-relativistic calculati ons of molecular electric properties is used to obtain similar basis s ets suitable for calculations in the Douglas-Kroll no-pair approximati on. The corresponding (relativistic) basis sets are devised for atoms of the Groups Ib and IIb of the periodic table and tested in calculati ons of atomic polarizabilities and dipole moments of the coinage metal hydrides. Excellent performance of these basis sets has been found in the case of molecular calculations.