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This CI active space is also consistent with the description obtained for the lowest-lying one-photon allowed state given in Table I.
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84988793460
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note
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In the approach used here, the one-photon excited states are in fact described at the single configuration interaction (SCI) level while the two-photon states are calculated by considering single and double excitations and decoupling them to the Hartree-Fock solution.
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19
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84988782577
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note
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The results displayed in Table I have been obtained for geometries optimized including only configurations characterized by excitations from the HOMO to the LUMO. Increasing the CI active space in the AM1/MECI calculations, or calculating the excited-state absorption using the ground-state geometry yields the same three-peak structure. The shift of the peak positions in all cases in smaller than 0.16 eV. The only significant difference is a larger relative intensity of the highest energy maximum compared to the results shown in Table I. Considering the very complex nature of the description of that excited state (see Table I), this is not unexpected.
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22
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