Despite these drawbacks, LR-TDDFT has been formulated for use with nonadiabatic molecular dynamics methods. It is sometimes found that the electronic structure calculation is difficult to converge in regions of the potential surface where the ground state is quasi-degenerate with the first excited state, which is not altogether surprising given the warped topography of the potential surfaces for H 3 that is documented in Fig. (a) and Fig. . A practical workaround is to halt any excited-state dynamics simulation before it can reach a ground-state CX, using LR-TDDFT only to simulate excited-state dynamics and nonadiabatic transitions between excited states. That procedure, however, is at odds with the desire to perform first- principles simulations of the crucial excited-state deactivation step, leading to the onset of vibrational cooling on the ground state.