10.17028/rd.lboro.8075831.v2 Felix Plasser Felix Plasser Dynamics: 1MLCT/3IL, 15 modes Loughborough University 2019 input/output SHARC Photodynamics Simulations Computational Chemistry 2019-07-18 10:34:24 Dataset https://repository.lboro.ac.uk/articles/dataset/Dynamics_1MLCT_3IL_15_modes/8075831 <div>Input and output files of the dynamics using 2<sup>1</sup>MLCT/1<sup>3</sup>IL) and 15 modes.</div><div><br></div><div><b>PREP</b> - general preparation files</div><div>PREP/LVC.template - LVC parameters used</div><div>PREP/ref_dyn.bash - script for generating diabatic initital conditions</div><div><br></div><div>MCTDH/pop.out - reference diabatic populations at the MCTDH level</div><div><br></div><div><b>AFSSH_E</b>, <b>EDC_Eph-plus</b>, etc. - SHARC runs</div><div>AFSSH_E/input.new - SHARC input file for AFSSH/<i>E</i></div><div><div>AFSSH_E/pop3.out - Number of trajectories in each MCH state (multiplets summed up) for AFSSH/<i>E</i><br></div><div>AFSSH_E/pop9.out - Quantum amplitudes in MCH picture (multiplets summed up) for AFSSH/<i>E</i><br></div><div>AFSSH_E/pop13.out - Transform diagonal populations to MCH states (multiplets summed up) - classical - for AFSSH/<i>E</i></div><div>AFSSH_E/pop15.out - Transform diagonal populations to MCH states (multiplets summed up) - mixed quantum/classical - for AFSSH/<i>E</i><br></div><div>AFSSH_E/pop20.out - Quantum amplitudes in diabatic picture - quantum - for AFSSH/<i>E</i><br></div><div>AFSSH_E/pop21.out - Quantum amplitudes in diabatic picture - classical - for AFSSH/<i>E</i><br></div><div>AFSSH_E/pop22.out - Quantum amplitudes in diabatic picture - mixed quantum/classical - for AFSSH/<i>E</i></div></div>