Hexafluorobenzene nonadiabatic dynamics trajectories - S1

Output energies and geometries for 100 fewest-switches surface hopping trajectories for hexafluorobenzene initialized in the S1 electronic state. Initial conditions for each trajectory were sampled from the Wigner distribution. Trajectories were propagated for 1 picosecond with a 0.5 femtosecond timestep, using the surface hopping including arbitrary coupling (SHARC) method. Electronic structure at each time step was computed at the SA-5-CAS(6,6)/ANO-S-VDZP level. Energies for each trajectory at each time step are stored in *.lis files, and corresponding molecular geometries are stored in the *.xyz files with the same index.