FIG. 4.

First-triplet excitation energies of organic molecules in Thiel’s set (see Figure 1) calculated with GW-BSE are benchmarked against reference data.³⁷ The MSD (read text) corresponding to molecules in Series 1 is shown in blue bars, Series 2 in orange bars, Series 3 in black bars, and the total in pink bars. We consider several GW-BSE schemes with the full-BSE and the TDA.