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Electron propagator calculations on C-60 and C-70 photoelectron spectra


Zakrzewski, V. G.
Dolgounitcheva, O.
Ortiz, J.V.


Vertical ionization energies of C60 and C70 fullerenes are calculated with semidirect implementations of electron propagator methods and a triple- plus polarization basis set. These predictions are in close agreement with photoelectron spectra for final states in which the Koopmans description is qualitatively valid. Many correlation states, where the latter description fails, are predicted by methods with nondiagonal self-energies.