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The two lowest electronic excited states are the 1B and 2A states. The 1B state is dominated by the single excitation from the HOMO to the LUMO (π → π*) and presents a strong ionic character. The other low-lying excited state, 2A, is mainly covalent. The ground state 1A strongly interacts with the 2A and 3A excited states. CASSCF calculations suggest that the 2A state is the lower energy excited state. However, it has been previously shown for other aromatic molecules such as hexatriene (ref 23) or benzene (ref 24) that dynamic correlation effects can significantly decrease the energies of the ionic excited states, which may cause them to be incorrectly described at the CASSCF level.
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