Extension of the method of partial retention of diatomic differential overlap to second row atoms and transition metals

Abstract

The method of partial retention of diatomic differential overlap (PRDDO) has been extended to the elements through the first transition series. A minimum basis set of Slatertype orbitals is employed, with optional 3d functions on atoms in the second major row. The 3d shell for transition metal atoms is a fixed-contracted double-zeta combination of Slater orbitals. The method retains the basic n(3) dependency inherent in PRDDO. Limited one-center parameterization and empirical two-center exchange integrals are included. The overall accuracy of the approach is comparable to that of the PRDDO method as previously applied to molecules containing first-row atoms only.