Fulvene DC-FSSH
收藏DataCite Commons2021-04-19 更新2024-07-28 收录
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https://figshare.com/articles/dataset/Fulvene_DC-FSSH/14446998
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资源简介：
Decoherence corrected fewest-switches surface hopping dynamics of fulvene. <br><br>60 fs, 0.1 fs time step.<br>SA-2-CAS(6,6)/6-31G*<br>Dataset 1 (adjnac). Dynamics with nonadiabatic coupling vectors <b>h</b> with <b>h</b>-adjusted velocities after hopping.Dataset 2 (adjmom). Dynamics with nonadiabatic coupling vectors <b>h</b> with <b>p</b>-adjusted velocities after hopping.Dataset 3 (adjtdba). Dynamics with Time-dependent Baeck-An model.<br>
提供机构：
figshare
创建时间：
2021-04-19
