Dynamics: all states, all modes
Version 2 2019-07-18, 10:35
Version 1 2019-05-20, 12:36
dataset
posted on 2019-07-18, 10:35 authored by Felix PlasserFelix PlasserInput 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
Funding
Excited states and dynamics of functional Re(I) complexes embedded in metalloproteins
FWF Austrian Science Fund
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School
- Science
Department
- Chemistry
