Fulvene DC-FSSH
收藏NIAID Data Ecosystem2026-03-12 收录
下载链接：
https://figshare.com/articles/dataset/Fulvene_DC-FSSH/14446998
下载链接
链接失效反馈官方服务：
资源简介：
Decoherence corrected fewest-switches surface hopping dynamics of fulvene.
60 fs, 0.1 fs time step.
SA-2-CAS(6,6)/6-31G*
Dataset 1 (adjnac). Dynamics with nonadiabatic coupling vectors h with h-adjusted velocities after hopping.Dataset 2 (adjmom). Dynamics with nonadiabatic coupling vectors h with p-adjusted velocities after hopping.Dataset 3 (adjtdba). Dynamics with Time-dependent Baeck-An model.
创建时间：
2021-04-19
