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.
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Iwata, S., Morokuma, K. Multi-configuration electron-hole potential method for excited states. Theoret. Chim. Acta 33, 285–297 (1974). https://doi.org/10.1007/BF00551156
- Electron hole potential (EHP) method
- Complete singly excited configuration interaction
- Extended Brillouin theorems
- Excited states