Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double hybrids for singlet-singlet excitations by Schwabe Goerigk [ J. Chem. Theory Comput. 2017, 13, 4307-4323] our own works new long-range corrected (LC) singlet-triplet 2019, 15, 4735-4744 Phys. 2020, 153, 064106], we present LC with SCS/SOS that demonstrate further improvement over previously published results methods. We introduce unscaled versions of different based Becke88 or PBE exchange combined LYP, PBE, P86 correlation. For excitations, cross-validate them six benchmark sets cover small to medium-sized chromophores excitation types (local-valence, Rydberg, charge transfer). perform cross-validation three following same analysis as in previous 2020. In total, 203 are analyzed. Our confirm extend those regarding superior performance SCS SOS variants compared their parents decreasing mean absolute deviations, root-mean-square error spans more than half bringing deviations closer zero. shown be highly efficient robust computation vertical energies, which even outperform specialized also contain an perturbative part. particular, SCS/SOS-?PBEPP86 SCS/SOS-?B88PP86 functionals four most accurate methods tested this work, fully recommend future applications. However, if relevant algorithms not available user, suggest ?PBEPP86 best method work.