Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States

We show for a series of six small donor–acceptor dyads that the energy difference between non-charge transfer (non-CT) and charge transfer (CT) excited states, as well as the squares of the electronic couplings between these states, can be predicted from first-principles using variational orbital ad...

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