The MO and charge populations obtained after averaging over 30 nuclear trajectories and 10,000 FSSH trajectories for each nuclear trajectory are depicted in Fig. . In Fig. , the decaying MO population corresponds to the PT-donor molecular orbital (the LUMO+3) while the increasing MO populations correspond to the PCBM-acceptor orbitals (the LUMO and LUMO+1). Due to the presence of more than one acceptor orbital, the increasing MO populations continued to exhibit minor oscillations. However, as both of these MOs correspond to the PCBM moiety, such oscillations are not present in the charge populations (recall that the charge populations are obtained by projecting the adiabatic MO populations onto the diabatic AO basis). From the charge populations, we find a complete charge transfer within ∼ 2 ps, but most of the population has been transferred by the first picosecond of the simulation. These simulated charge transfer time-scales are in good agreement with earlier ab initio theoretical calculations on similar PCBM-PT models.