Theoretica chimica acta

, Volume 33, Issue 4, pp 285–297 | Cite as

Multi-configuration electron-hole potential method for excited states

  • Suehiro Iwata
  • Keiji Morokuma


The recently proposed electron-hole potential (EHP) method for excited states is extended to the multi-configurational case. The variation equation is solved using the quadratic convergence method. The EHP methods are shown to be approximations to the complete singly excited configuration interaction (CSECI) in the variational sense. Extended Brillouin theorems are proved for the EHP methods. The excitation energies and wave functions obtained by one and two configurational EHP methods agree well with those of the CSECI method. The EHP methods have clear advantage in the computer time requirement over the CI method and are especially suited for a calculation of approximate excited states of large molecules. The EHP methods are applicable to excited states which belong to the same irreducible representation as the ground state.

Key words

Electron hole potential (EHP) method Complete singly excited configuration interaction Extended Brillouin theorems Excited states 


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Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Suehiro Iwata
    • 1
  • Keiji Morokuma
    • 1
  1. 1.Department of ChemistryThe University of RochesterRochesterUSA

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