Dynamics: Triplet, 15 modes

2019-07-18T10:34:45Z (GMT) by Felix Plasser
Input and output files of the dynamics using the triplet states (33MLCT, 13IL) and 15 modes.

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

MCTDH/pop.out - reference diabatic populations at the MCTDH level

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