five

Dynamics: all states, all modes

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DataCite Commons2020-08-27 更新2025-04-16 收录
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https://repository.lboro.ac.uk/articles/Dynamics_all_states_all_modes/8075864
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资源简介:
Input and output files of the dynamics using all states and all modes.<br><b>PREP</b> - general preparation filesPREP/LVC_full.template - LVC parameters usedPREP/ref_dyn.bash - script for generating diabatic initital conditions<br><b>EDC_Eph-plus</b> - SHARC runs<br>input.new - SHARC input filepop3.out - Number of trajectories in each MCH state (multiplets summed up)<br>pop9.out - Quantum amplitudes in MCH picture (multiplets summed up)<br>pop13.out - Transform diagonal populations to MCH states (multiplets summed up) - classicalpop15.out - Transform diagonal populations to MCH states (multiplets summed up) - mixed quantum/classical<br>pop20.out - Quantum amplitudes in diabatic picture - quantum<br>pop21.out - Quantum amplitudes in diabatic picture - classical<br>pop22.out - Quantum amplitudes in diabatic picture - mixed quantum/classical
提供机构:
Loughborough University
创建时间:
2019-05-20
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