(i) For a periodic water-solvated complex system, AIMD was run for 20 ps in the canonical (NVT) ensemble at 300 K. Time step was 0.5 fs. We rescaled velocity using the Bussi et al. thermostat with a target temperature of 330 K. By stabilizing atoms at (iii) For individual snapshots from the previous step, two single-shot and one mixed CDFT calculations were performed to evaluate the total energies and the diabatic electronic coupling. Finally, we compute λ and ∆A 0 IJ as follows: 51,52