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Non Empirical Calculations of Excited States of Large Molecules by the Method of Improved Virtual Orbitals

  • R. Janoschek
Conference paper
Part of the The Jerusalem Symposia on Quantum Chemistry and Biochemistry book series (JSQC, volume 10)

Abstract

Within the Hartree-Fock approximation a closed shell system of 2n electrons is described by n occupied orbitals. In addition, a set of unoccupied orbitals (virtual orb.) is obtained. According to the theorem of Koopmans the negative energies of the occupied orbitals approach the ionisation energies.

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Copyright information

© Springer Science+Business Media Dordrecht 1977

Authors and Affiliations

  • R. Janoschek
    • 1
  1. 1.Institut für Theoretische ChemieUniversität StuttgartW. Germany

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