Abstract
A simple formulation of generalized Koopmans' theorem is suggested for multiconfigurational wave functions. In a coupled cluster approximation (CCD variant), π-electron estimates have been obtained for the first ionization potential in a series of linear polyenes and polyacenes. The calculated data satisfactorily reproduce the electron correlation effects characteristic of the ionized states of molecules.
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Luzanov, A.V. Approximate Calculations of Ionization Potential in Electronic Cluster Models. Journal of Structural Chemistry 44, 681–685 (2003). https://doi.org/10.1023/B:JORY.0000017944.22348.da
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DOI: https://doi.org/10.1023/B:JORY.0000017944.22348.da