five

Dynamics: all states, 15 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_15_modes/8063387/2
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资源简介:
Input and output files of the dynamics using all states and 15 modes.<br><b>PREP</b> - general preparation filesPREP/LVC.template - LVC parameters usedPREP/ref_dyn.bash - script for generating diabatic initital conditions<br>MCTDH/pop.out - reference diabatic populations at the MCTDH level<br><b>AFSSH_E</b>, <b>EDC_Eph-plus</b>, etc. - SHARC runsAFSSH_E/input.new - SHARC input file for AFSSH/<i>E</i>AFSSH_E/pop3.out - Number of trajectories in each MCH state (multiplets summed up) for AFSSH/<i>E</i><br>AFSSH_E/pop9.out - Quantum amplitudes in MCH picture (multiplets summed up) for AFSSH/<i>E</i><br>AFSSH_E/pop13.out - Transform diagonal populations to MCH states (multiplets summed up) - classical - for AFSSH/<i>E</i>AFSSH_E/pop15.out - Transform diagonal populations to MCH states (multiplets summed up) - mixed quantum/classical - for AFSSH/<i>E</i><br>AFSSH_E/pop20.out - Quantum amplitudes in diabatic picture - quantum - for AFSSH/<i>E</i><br>AFSSH_E/pop21.out - Quantum amplitudes in diabatic picture - classical - for AFSSH/<i>E</i><br>AFSSH_E/pop22.out - Quantum amplitudes in diabatic picture - mixed quantum/classical - for AFSSH/<i>E</i><i><br></i>
提供机构:
Loughborough University
创建时间:
2019-07-18
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