A02
Surface Hopping Trajectory Data
Frames
161971
Software
SHARC 2.1
Computational-Level
SA(3)-CASSCF(2,2)/cc-pVDZ
Timestep
0.5 fs
Maximum Time
200.0 fs
Decoherence Scheme
EDC
Decoherence Parameter
0.1
Hopping Procedure
sharc
PESs
diagonal
Gradient Correction
False
Nonadiabatic Couplings
Yes (overlap)
Spin-Orbit Couplings
No
Info
C-H dissociation in some trajectories
