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i and ΔG° were calculated by retaining only singly excited configurations in the CI scheme, which allows for correlation effects in a more size-consistent way and provides transition energies in better agreement with experiment
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Though we stress that eq 7 is already an improvement over the standard formulation that simply considers the interaction between point charges located at the centers of the donor/acceptor moieties, such a simplified model would lead to negative reorganization energies for small - as compared to the donor and acceptor radii - donor - acceptor interdistances
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-) in M1, a feature which is due to significant mixing between donor and acceptor excited-state wave functions when allowing the OPV geometry to relax.
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