To sample initial conditions for surface hopping simulations, ground-state Langevin MD trajectories at T = 300 K from ref. 47 were used. For each system, the geometries and velocities were selected from these 20 ps long trajectories every 100 fs, starting at 5 ps, which results in 151 initial conditions per system. In comparison to ref. 47, we (almost) doubled the number of trajectories to improve statistics when averaging over a swarm of trajectories (76 initial conditions were used before ). We should note here that computation time per trajectory could be reduced by considering less electronic states, since nπ * states are located lower in energy than the ππ * states (see below).