Assessing challenging intra? and <scp>inter?molecular charge?transfer</scp> excitations energies with <scp>double?hybrid</scp> density functionals

We investigate the performance of a set recently introduced range-separated double-hybrid functionals, namely ?B2-PLYP, ?B2GP-PLYP, RSX-0DH, and RSX-QIDH models for hard-to-calculate excitation energies. compare with parent (B2-PLYP, B2GP-PLYP, PBE0-DH, PBE-QIDH) other (DSD-PBEP86) as well some most widely employed hybrid functionals (B3LYP, PBE0, M06-2X, ?B97X). For this purpose, we select number medium-sized intra- inter-molecular charge-transfer excitations, which are known to be challenging calculate using time-dependent density-functional theory (TD-DFT) accurate reference values available. assess whether high accuracy shown by newest is also confirmed those cases too. find that asymptotically corrected yield superior performance, especially energies, compared standard models. Overall, PBE-QIDH its corresponding functional recommended general-purpose TD-DFT applications, depending on long-range effects expected play significant role.