“…All these tools are based on the Born-Oppenheimer approximation (BOA), where the PESs can be computed using pairwise-like analytical functions 18,19,30,39,[45][46][47][48] or density functional theory (DFT). 21,25,26,33,[49][50][51][52][53][54][55] PESs computed at multiconfiguration self-consistent field level, considering a cluster model, have also been used. 1,17 To perform the dynamics calculations, several approaches have been adopted, from classical 49,51,52 to quantum 1,12,17,26,30,47,55 methods, as well as semiclassical 28,36,41,56 and semi-quantum 18,21,25,50,53,[57][58][59] methods.…”