@pawel_michalski43dWhich DFT functional for excited states of organic dyes?I am benchmarking TD-DFT for a series of push–pull organic dyes. B3LYP underestimates charge-transfer excitations badly, as expected. CAM-B3LYP and ωB97X-D look better but disagree with each other by up to 0.3 eV. Without experimental spectra for half of the set, how would you choose? Is it worth running a few higher-level reference calculations?Interactions (10)
