<div>
<div>
<div>
<p>Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet-singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput.
2017, 13, 4307-4323] and our own works on new long-range corrected (LC) double hybrids
for singlet-singlet and singlet-triplet excitations [J. Chem. Theory Comput. 2019, 15, 4735-
4744; J. Chem. Phys. 2020, 153, 064106], we present new LC double hybrids with SCS/SOS
that demonstrate further improvement over previously published results and methods. We
introduce new unscaled and scaled versions of different global and LC double hybrids based
on Becke88 or PBE exchange combined with LYP, PBE or P86 correlation. For singlet-singlet
excitations, we cross-validate them on six benchmark sets that cover small to medium-sized
chromophores with different excitation types (local valence, Rydberg, and charge transfer). For
singlet-triplet excitations, we perform the cross-validation on three different benchmark sets
following the same analysis as in our previous work in 2020. In total, 203 unique excitations are
analyzed. Our results confirm and extend those of Schwabe and Goerigk regarding the superior
performance of SCS and SOS variants compared to their unscaled parents by decreasing mean
absolute deviations, root-mean-square deviations or error spans by more than half and bringing
absolute mean deviations closer to zero. Our SCS/SOS variants show to be highly efficient and
robust for the computation of vertical excitation energies, which even outperform specialized
double hybrids that also contain an LC in their perturbative part. In particular, our new
SCS/SOS-ωPBEPP86 and SCS/SOS-ωB88PP86 functional are four of the most accurate and
robust methods tested in this work and we fully recommend them for future applications.
However, if the relevant SCS and SOS algorithms are not available to the user, we suggest
ωB88PP86 as the best unscaled method in this work.
</p>
</div>
</div>
</div>
Erratum: “Long-range orientation correlation in dipolar liquids probed by hyper-Rayleigh scattering” [J. Chem. Phys. 143, 134503 (2015)]