To circumvent this issue, here we exploit the availability of accurate and reliable QMD-FFs, consistently parameterized against the same level of QM theory at both GS and ES, to enable a more computationally effective calculation of such vibronic models. This is achieved by evaluating the gradient and Hessian matrices required by the VH model to build the quadratic PESs for both states using instead of TDDFT, the QMD-FFs derived with JOYCE3.0. In practice, we use GROMACS to evaluate gradients and Hessians with the QMD-FF. Concretely, the gradient is computed analytically at each snapshot, directly in the simulation box, including all solvent (ethanol) molecules and using PBC. In turn, the Hessian elements for all solute atoms are computed numerically from such analytical gradients, using a step of 10 -3 Å. The transition properties, i.e., the vertical energy and the transition dipole moment, are evaluated using the TDDFT method. In Figure , we present absorption and emission spectra computed Figure : Experimental (black lines) and simulated (green) spectra. The latter are obtained with the CEA-VE (dashed lines) or the Ad-MD|gVH (solid lines) approaches, using QMD-FF potentials to evaluate gradients and Hessians. a) emission spectra; b) absorption spectra. Note that for a better comparison with the experimental line shapes, as in the original paper, emission and absorption computed signals were shifted respectively by 0.12 and 0.03 eV. For the latter, the second band observed in the experiment is not reproduced by our calculations because only transitions to the lowest excited state were considered.