through such new implementation of the original Ad-MD|gVH procedure, hereafter referred as Ad-MD|gVH MM . It is here important to recall that in the original publication Hessian and gradients were evaluated with computationally expensive QM/MM models, which yet lead to Ad-MD|gVH absorption and emission spectra in very good agreement with the experiment. By comparing the original spectra with those here generated through the new procedure (see also Figure in the Supporting Information), Ad-MD|gVH MM ones exhibit a similar broadening and well align with experimental data, yet at a significantly reduced computational cost. Notably, one key difference between the two procedures is that, after projecting out the torsion, no imaginary frequencies were observed in Ad-MD|gVH MM at any snapshot. In contrast, the original Ad-MD|gVH protocol produced a significant number of imaginary frequencies, requiring the projection of the pyramidalization coordinate to reduce the number of snapshots with such frequencies. This difference indicates mismatches between the potential energy surface computed at QM (TDDFT) level and that delivered by the QMD-FF. Such differences may arise from the limited coupling between internal coordinates within the FF, which is connected to the simple functional forms adopted. Interestingly, another source for such a difference is the inherently diabatic nature of our FFs, which neglect potential coupling, especially between excited states, that could lead to additional imaginary frequencies. While these couplings might need to be reintroduced in subsequent calculations, the diabatic FF approach offers a clean zero-order description that helps maintain control over the effects incorporated into the spectral simulation.