For DMP, DFT functionals with about 32 percent Fock exchange or half-strength self-interaction correction reproduce the DM21 reference, giving delocalized cations but localized holes in the 3s Rydberg state.
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Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
For DMP, DFT functionals with about 32 percent Fock exchange or half-strength self-interaction correction reproduce the DM21 reference, giving delocalized cations but localized holes in the 3s Rydberg state.