Theoretica chimica acta

, Volume 77, Issue 2, pp 123–141

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

  • D. Andrae
  • U. Häußermann
  • M. Dolg
  • H. Stoll
  • H. Preuß
Article

DOI: 10.1007/BF01114537

Cite this article as:
Andrae, D., Häußermann, U., Dolg, M. et al. Theoret. Chim. Acta (1990) 77: 123. doi:10.1007/BF01114537

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

PseudopotentialsSpin-orbit operatorTransition metals

Copyright information

© Springer-Verlag 1990

Authors and Affiliations

  • D. Andrae
    • 1
  • U. Häußermann
    • 1
  • M. Dolg
    • 1
  • H. Stoll
    • 1
  • H. Preuß
    • 1
  1. 1.Institut für Theoretische ChemieUniversität StuttgartStuttgart 80Federal Republic of Germany