Large atomic natural orbital basis sets for the first transition row atoms

Abstract

Large atomic natural orbital (ANO) basis sets are tabulated for the Sc to Cu atoms. The primitive sets are taken from the large sets optimized by Partridge, namely (21s13p8d) for Sc and Ti and (20s12p9d) for V to Cu. These primitive sets are supplemented with threep, oned, sixf, and fourg functions. The ANO sets are derived from configuration interaction density matrices constructed as the average of the lowest states derived from the 3d n 4s2 and 3dn+14s1 occupations. For Ni, the1S(3d10) state is included in the averaging. The choice of basis sets for molecular calculations is discussed.