anion, * : excited). The total energy calculations and geometry optimizations in this step are performed using (time-dependent) DFT with the same basis set and functional as the GW -BSE calculations in Section 3.2.1, and we obtain λ LE R -CT = 0.12 eV, λ CT-LE R = 0.12 eV, λ LE C 60 -CT = 0.18 eV, and λ CT-LE C 60 = 0.21 eV, respectively. In similar spirit, we determine the vertical to adiabatic energy relaxations of the excited states, Λ a = E a (0) -E a (A), as We initially prepare the system in the LE R state, i.e., P T (t = 0) = [1, 0, . . . , 0] and numerically study the evolution of Eq. (48) for t max = 1 µs using the backward Euler scheme 45 Instead, the populations of the two other CT states is much higher and, consequently, also the populations of the two intermediate LE C 60 they convert into.