Dynamics: all states, all modes

Input and output files of the dynamics using all states and all modes.PREP - general preparation filesPREP/LVC_full.template - LVC parameters usedPREP/ref_dyn.bash - script for generating diabatic initital conditionsEDC_Eph-plus - SHARC runsinput.new - SHARC input filepop3.out - Number of trajectori...

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Bibliographic Details
Main Author: Felix Plasser
Format: Data Data
Published: 2019
Subjects:
Computational chemistry
input/output
SHARC
Photodynamics Simulations
Computational Chemistry
Online Access:https://dx.doi.org/10.17028/rd.lboro.8075864.v2
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Summary:Input and output files of the dynamics using all states and all modes.PREP - general preparation filesPREP/LVC_full.template - LVC parameters usedPREP/ref_dyn.bash - script for generating diabatic initital conditionsEDC_Eph-plus - SHARC runsinput.new - SHARC input filepop3.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) - classicalpop15.out - Transform diagonal populations to MCH states (multiplets summed up) - mixed quantum/classicalpop20.out - Quantum amplitudes in diabatic picture - quantumpop21.out - Quantum amplitudes in diabatic picture - classicalpop22.out - Quantum amplitudes in diabatic picture - mixed quantum/classical

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