Fulvene DC-FSSH
收藏NIAID Data Ecosystem2026-03-12 收录
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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
