The main goal of this work is to study the effect of incorrect CX topography on NMD simulations within the framework of TDDFT, and for side-by-side comparison of LR-and SF-TDDFT we would ideally like to have a set of trajectories from either method that undergo the same reaction pathway, namely, nonadiabatic transition at MECP(C 2 C 3 ). In order to achieve this, we have performed an entirely new set of aFSSH simulations starting from "activated" initial conditions. By this we mean that the same set of starting coordinates and velocities was used as in the simulations described above (where they were sampled from ground-state harmonic oscillators), but in the present case the C 2 =C 3 bond was twisted by an additional 25 • in each individual starting structure. The can be seen in the plots of the time-dependent torsion angle γ(C 1 C 2 C 3 C 4 ), which are presented in Fig. , where it can be seen that the distributions at t = 0 are peaked narrowly around γ = 25 • , unlike the corresponding "unactivated" distributions in Fig. , for which γ ≈ 0 at t = 0.