I01
Surface Hopping Trajectory Data
Frames
39365
Software
SHARC 2.1
Computational-Level
MR-CISD/aug-cc-pVDZ//SA(3)-CASSCF(6,4)/cc-pVDZ
Timestep
0.5 fs
Maximum Time
100.0 fs
Decoherence Scheme
EDC
Decoherence Parameter
0.1
Hopping Procedure
sharc
PESs
diagonal
Gradient Correction
False
Nonadiabatic Couplings
Yes (overlap)
Spin-Orbit Couplings
No
Discussion
Initial population of S2 state, which depopulates via S1 back to S0 within 100 fs.
