C2N2H6 (TSH)

NAMD simulation results of C2N2H6, made by HuDeping.

Software: JADE & MOLPRO.
Initial conditions: Wigner sampling, vertical excitation to S2.
Dynamical parameters: Nuclear/electronic timesteps: 0.2 fs / 0.002 fs; 500 trajectories from S2 for 1 ps.
Electronic-structure level: On-the-fly nonadiabatic dynamics via Tully's FSSH at CASSCF(6,4)/6-31G* using JADE-MOLPRO interface.
Decoherence correction: Energy-based method by Granucci et al. with C = 0.1 hartree.

How to access?

If you are downloading via the public web please download via url.

If you is downloading via LAN please download via url.

The following files are provided:

hop_prob_3_0.2_step.tgz: Compressed tarball file containing all simulation results.