以水分子为例进行说明。计算文件下载（点击）

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。