H2 + Ca dataset

Long output from the PyQCAMS program from the H2 + Ca trajectory to reproduce state-to-state cross sections. Filenames indicate initial rovibrational levels of H2, such that "v0j0.csv" represents H2 initiated in the v=0, j=0 state. Each trajectory is labeled by the input parameters (Ec,b). Then columns are, in order: Product count nq,nr1,nr2,nd where nq,r1,r2,d is either 0 or 1. For atom-diatomic molecule scattering, the two possible reactions are represented by nr1 and nr2. Final state sf = (vt, w(v',vt), j). For trajectories yielding nd = 1, the final state outputs sf = (0,0,0). Final positions ρf = (ρ 1, ρ2) Final momenta Pf = (P1,P2) Final time tf