Ab initio multiple spawning simulations for "Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time"

Name: Ab initio multiple spawning simulations for "Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time"
Creator: Lin, Ming-Fu; Martinez, Todd J.; Centurion, Martin; Ware, Matthew R.; Sanchez, David M.; Yang, Jie; Luo, Duan; Wang, Xijie; Nunes, J. Pedro. F.; Champenois, Elio G.; Shen, Xiaozhe; Saha, Sajib K.; Cryan, James P.; Hoffmann, Matthias C.; Ji, Fuhao; Forbes, Ruaridh; Liu, Yusong; Attar, Andrew; Wolf, Thomas J. A.; Hegazy, Kareem
Published: 2023-04-22T00:00:00+08:00

Zenodo2023-04-22 更新2026-04-07 收录

化学反应动力学

非绝热动力学

数据链接：

https://zenodo.org/record/7854202 数据链接链接失效反馈

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资源简介：

60 ICs a(0.82)-2SA-cas(6,4)-SCF/6-31G* using AIMS/uPBE0-D3 for 1st ps of alpha-terpinene photochemistry. 20 for each conformer upon rotation around the isopropyl group. Each initial condition (IC) is saved in a separate folder labeled after conformers m, p, t, and with the index number of the initial condition. The folder contains the positions and amplitudes of all trajectory basis functions (TBF) arising from the initial condition as well as information about their coupling. The TBF index 1 always refers to the TBF launched in the Franck-Condon region of the excited state based on an initial condition sampled from a ground state Wigner distribution. Description of the folders and subsequent files in each IC folder: Simulation_data X-YYYY : X is the isomer and YYYY is the initial condition number "Positions.x.xyz" : Files containing the geometries of each TBF in cartesian coordinates in Angstroms at each time step. The "x" in the filename corresponds to the index of the TBF. "Amp.x" : Files containing the TBF amplitudes for each timestep. "Spawn.log" : File containing timing information about the spawning events. "S.dat" : File containing coupling matrices between the TBFs for every time step. "ext_x" : Folders containing extensions of TBFs on DFT level. Each folder contains a file "coors.xyz" with cartesian coordinates in Angstroms at each time step. The timestep size of the DFT trajectories is uniformly 0.5 femtoseconds. Only TBFs in the groundstate are extended on DFT level. Therefore, there is no folder "ext_1". Simulation_Parameters : Parameters for FMS and TeraChem nonadiabatic dynamics X-rotamer : x is isomer containing parameter files for all X rotamers "c0.casscf" : Binary file with the alpha(0.82)-SA2-CAS(6,4)-SCF/6-31G* orbitals "Geometry.dat" : Initial condition (position and momentum) to start the FMS/TeraChem nonadiabatic dynamics "Control.dat" : Parameter file for running FMS "misc_options" : Parameter file for running TeraChem "DFT-tc.in" : TeraChem adiabatic dynamics on ground electronic state (ext_x)

提供机构：

Lin, Ming-Fu; Martinez, Todd J.; Centurion, Martin; Ware, Matthew R.; Sanchez, David M.; Yang, Jie; Luo, Duan; Wang, Xijie; Nunes, J. Pedro. F.; Champenois, Elio G.; Shen, Xiaozhe; Saha, Sajib K.; Cryan, James P.; Hoffmann, Matthias C.; Ji, Fuhao; Forbes, Ruaridh; Liu, Yusong; Attar, Andrew; Wolf, Thomas J. A.; Hegazy, Kareem

创建时间：

2023-04-22