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We discuss the system-specific optimization of long-range separated densityfunctional theory (DFT) for the prediction of electronic properties relevantfor a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Specialattention is paid to the charge-transfer properties, which are of keyimportance for the photoexcitation dynamics, but and cannot be correctlydescribed by means of conventional DFT. The optimization of therange-separation parameter using the $\Delta$SCF method is discussed for IrPSincluding its derivatives and complexes with electron donors and acceptors usedin photocatalytic hydrogen production. Particular attention is paid to theproblems arising for a description of medium effects by means of a polarizablecontinuum model.

Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems