ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS

Nonrelativistic and quasirelativistic ab initio pseudopotentials substituting the M(Z-28)+-core orbitals of the second row transition elements and the M(Z-60)+-core orbitals of the third row transition elements, respectively, and optimized (8 s7 p6 d)/[6 s5 p3 d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results. © 1990 Springer-Verlag.