这是本文档旧的修订版!
本文使用AMS2019.301完成计算。
ADF LOGO > Output > All SPIN-POLARIZED excitation energies:显示计算得到的,考虑自旋轨道耦合的激发态:
All SPIN-POLARIZED excitation energies no. E/a.u. E/eV f tau/s Symmetry ------------------------------------------------------------------ 1: 0.24253 6.59960 0.000 A2 2: 0.24253 6.59960 0.7750E-06 0.6827E-03 B2 3: 0.24253 6.59961 0.2116E-05 0.2500E-03 A1 4: 0.25952 7.06183 0.6206E-01 0.7446E-08 B1 5: 0.31182 8.48519 0.000 A2 6: 0.31607 8.60067 0.6793E-07 0.4587E-02 A1 7: 0.31607 8.60067 0.1078E-06 0.2891E-02 B1 8: 0.31607 8.60068 0.1520E-05 0.2050E-03 B2 9: 0.32408 8.81872 0.000 A2 10: 0.33193 9.03240 0.9239E-01 0.3057E-08 A1 tau: electric dipole radiative lifetime (in seconds)
但无法区分谁是单重态,谁是三重态。和uv_rel的结果对照,应该可以区分出来。