Article

Theoretica chimica acta

, Volume 77, Issue 2, pp 123-141

First online:

Energy-adjustedab initio pseudopotentials for the second and third row transition elements

  • D. AndraeAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart
  • , U. HäußermannAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart
  • , M. DolgAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart
  • , H. StollAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart
  • , H. PreußAffiliated withInstitut für Theoretische Chemie, Universität Stuttgart

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Summary

Nonrelativistic and quasirelativisticab 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 (8s7p6d)/[6s5p3d]-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.

Key words

Pseudopotentials Spin-orbit operator Transition metals