Theoretical Chemistry Accounts

, Volume 97, Issue 1, pp 14–40

Direct SCF direct static-exchange calculations of electronic spectra

Authors

  • Hans Ågren
    • Institute of Physics and Measurement Technology, Linköping University, S-58183, Linköping, Sweden
  • Vincenzo Carravetta
    • ICQEM-C.N.R., Via Risorgimento 35, I-56100 Pisa, Italy
  • Olav Vahtras
    • Institute of Physics and Measurement Technology, Linköping University, S-58183, Linköping, Sweden
  • Lars G. M. Pettersson
    • FYSIKUM, University of Stockholm, Box 6730, S-113 85 Stockholm, Sweden
Article

DOI: 10.1007/s002140050234

Cite this article as:
Ågren, H., Carravetta, V., Vahtras, O. et al. Theor Chem Acta (1997) 97: 14. doi:10.1007/s002140050234

Abstract.

Applications of the direct SCF direct static-exchange method are reviewed for three different types of systems (free molecules, polymers, and surface adsorbates) and for six types of spectroscopy (X-ray absorption-, -emission-, and -shake-up spectroscopy, ultraviolet photoelectron emission, X-ray Raman and circular dichroism spectroscopy.

Key words: Direct methodsExcited statesOligomersAdsorbatesX-ray spectra

Copyright information

© Springer-Verlag Berlin Heidelberg 1997