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We present a detailed analysis of several time-dependent DFT (TD-DFT)methods, including conventional hybrid functionals and two types ofnon-empirically tuned range-separated functionals, for predicting a diverse setof electronic excitations in DNA nucleobase monomers and dimers. This large andextensive set of excitations comprises a total of 50 different transitions (foreach tested DFT functional) that includes several n $\rightarrow$ {\pi} and{\pi} $\rightarrow$ {\pi}* valence excitations, long-range charge-transferexcitations, and extended Rydberg transitions (complete with benchmarkcalculations from high-level EOM-CCSD(T) methods). The presence of localizedvalence excitations as well as extreme long-range charge-transfer excitationsin these systems poses a serious challenge for TD-DFT methods that allows us toassess the importance of both short- and long-range exchange contributions forsimultaneously predicting all of these various transitions. In particular, wefind that functionals that do not have both short- and full long-range exchangecomponents are unable to predict the different types of nucleobase excitationswith the same accuracy. Most importantly, the current study highlights theimportance of both short-range exchange and a non-empirically tunedcontribution of long-range exchange for accurately predicting the diverseexcitations in these challenging nucleobase systems.

The Importance of Short- and Long-Range Exchange on Various Excited State Properties of DNA Monomers, Stacked Complexes, and Watson-Crick Pairs