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In the framework of DFT, the lowest triplet excited state, T$_1$, can beevaluated using multiple formulations, the most straightforward of which areUDFT and TDDFT. Assuming the exact XC functional is applied, UDFT and TDDFTprovide identical energies for T$_1$ ($E_{\rm T}$), which is also a constraintthat we require our XC functionals to obey. However, this condition is notsatisfied by most of the popular XC functionals, leading to inaccuratepredictions of low-lying, spectroscopically and photochemically importantexcited states, such as T$_1$ and S$_1$. Inspired by the optimal tuningstrategy for frontier orbital energies [Stein, Kronik, and Baer, {\it J. Am.Chem. Soc.} {\bf 2009}, 131, 2818], we proposed a novel and non-empiricalprescription of constructing an XC functional in which the agreement betweenUDFT and TDDFT in $E_{\rm T}$ is strictly enforced. Referred to as "triplettuning", our procedure allows us to formulate the XC functional on acase-by-case basis using the molecular structure as the exclusive input,without fitting to any experimental data. The first triplet tuned XCfunctional, TT-$\omega$PBEh, is formulated as a long-range-corrected hybrid ofPBE and HF functionals [Rohrdanz, Martins, and Herbert, {\it J. Chem. Phys.}{\bf 2009}, 130, 054112] and tested on four sets of large organic molecules.Compared to existing functionals, TT-$\omega$PBEh manages to provide moreaccurate predictions for key spectroscopic and photochemical observables,including but not limited to $E_{\rm T}$, $E_{\rm S}$, $\Delta E_{\rm ST}$, and$I$, as it adjusts the effective electron-hole interactions to arrive at thecorrect excitation energies. This promising triplet tuning scheme can beapplied to a broad range of systems that were notorious in DFT for beingextremely challenging.

Triplet-Tuning: A Novel Family of Non-Empirical Exchange-Correlation Functionals