Dynamics: all states, all modes

2019-07-18T10:35:04Z (GMT) by Felix Plasser
Input and output files of the dynamics using all states and all modes.

PREP - general preparation files
PREP/LVC_full.template - LVC parameters used
PREP/ref_dyn.bash - script for generating diabatic initital conditions

EDC_Eph-plus - SHARC runs
input.new - SHARC input file
pop3.out - Number of trajectories in each MCH state (multiplets summed up)
pop9.out - Quantum amplitudes in MCH picture (multiplets summed up)
pop13.out - Transform diagonal populations to MCH states (multiplets summed up) - classical
pop15.out - Transform diagonal populations to MCH states (multiplets summed up) - mixed quantum/classical
pop20.out - Quantum amplitudes in diabatic picture - quantum
pop21.out - Quantum amplitudes in diabatic picture - classical
pop22.out - Quantum amplitudes in diabatic picture - mixed quantum/classical