LARGE ATOMIC NATURAL ORBITAL BASIS-SETS FOR THE FIRST TRANSITION ROW ATOMS

Large atomic natural orbital (ANO) basis sets are tabulated for the Sc to Cu atoms. The primitive sets are taken from the large sets optimiz ed by Partridge, namely (21s13p8d) for Sc and Ti and (20s12p9d) for V to Cu. These primitive sets are supplemented with three p, one d, six f, and four g functions. The ANO sets are derived from configuration i nteraction density matrices constructed as the average of the lowest s tates derived from the 3d(n)4s(2) and 3d(n+1)4s(1) occupations. For Ni , the S-1(3d(10)) State is included in the averaging. The choice of ba sis sets for molecular calculations is discussed.