The QM/MM AIMD simulations were run using the AMBER-TeraChem interface, where CV + was treated at the QM level with CAM-B3LYP/6-31G(d) and methanol was treated as MM molecules using the QUBEKit potential. The fixed MM point charges of the surrounding methanol moelcules were electrostatically embedded into the QM Hamiltonian, allowing the QM electron density to be polarized by the solvent environment. Lennard-Jones interactions between the chromophore and the methanol from the QUBEKit force field were also included in the total energy of the system. Starting from the final time step of the classical field field equilibration, the QM/MM AIMD were run for 20 ps to equilibrate the transfer of the chromophore from a classical to a QM potential energy surface (see Figure ). The production QM/MM MD simulation ran for 60 ps at fixed NVT using a Berendsen thermostat with a 1 ps time constant.