本文使用AMS2019.301完成计算。

ADF LOGO > Output > Response properties > All Singlet-Singlet Excitation Energies：列出的是，考虑相对论对动能修正的S0→Sn激发能。

ADF LOGO > Output > Response properties > All Singlet-Triplet Excitation Energies：列出的是，考虑相对论对动能修正的S0→Tn激发能。

ADF LOGO > Output > Response properties > All Spin-Orbital Coupling Excitation Energies：列出的是，将自旋轨道耦合作为微扰，对上面两项进行修正之后的激发能：

 All Spin-Orbital Coupling Excitation Energies 
 
 no.     E/a.u.        E/eV      f           tau/s        Symmetry
 ------------------------------------------------------------------
   1:     0.24253      6.59960   0.1347E-05   0.3927E-03  A1          
   2:     0.24253      6.59959    0.000                   A2          
   3:     0.24253      6.59959   0.2343E-06   0.2258E-02  B2          
   4:     0.25952      7.06182   0.6207E-01   0.7446E-08  B1          
   5:     0.31182      8.48517    0.000                   A2          
   6:     0.31182      8.48518   0.2602E-05   0.1230E-03  B1          
   7:     0.31182      8.48517   0.3603E-06   0.8884E-03  B2          
   8:     0.31607      8.60065   0.5494E-07   0.5671E-02  A1          
   9:     0.31607      8.60065   0.5869E-07   0.5308E-02  B1          
  10:     0.31607      8.60066   0.3430E-06   0.9083E-03  B2          
  11:     0.32408      8.81871    0.000                   A2          
  12:     0.33193      9.03239   0.9239E-01   0.3057E-08  A1          
  13:     0.38272     10.41441   0.3310E-06   0.6419E-03  A1          
  14:     0.38272     10.41441    0.000                   A2          
  15:     0.38272     10.41440   0.4175E-08   0.5090E-01  B1          
  16:     0.39748     10.81609   0.1995E-01   0.9873E-08  B2          
  17:     0.46570     12.67233   0.4076E-06   0.3520E-03  A1          
  18:     0.46570     12.67233    0.000                   A2          
  19:     0.46570     12.67233   0.1571E-06   0.9133E-03  B1          
  20:     0.48806     13.28083   0.9515E-07   0.1373E-02  A1          
  21:     0.48806     13.28080    0.000                   A2          
  22:     0.48806     13.28079   0.1860E-04   0.7024E-05  B2          
  23:     0.49096     13.35983   0.1505       0.8582E-09  B2          
  24:     0.51258     13.94798   0.3061E-01   0.3869E-08  B1          
  25:     0.51457     14.00212   0.2328E-09   0.5049      A1          
  26:     0.51457     14.00214   0.1320E-05   0.8905E-04  B2          
  27:     0.51457     14.00217   0.4126E-04   0.2849E-05  B1          
  28:     0.52248     14.21750    0.000                   A2          
  29:     0.52248     14.21753   0.2941E-05   0.3877E-04  B1          
  30:     0.52248     14.21752   0.8118E-06   0.1404E-03  B2          
  31:     0.52688     14.33701    0.000                   A2          
  32:     0.55682     15.15176    0.000                   A2          
  33:     0.55682     15.15178   0.1462E-05   0.6865E-04  B1          
  34:     0.55682     15.15178   0.2860E-07   0.3510E-02  B2          
  35:     0.56209     15.29535   0.2285E-01   0.4312E-08  A1          
  36:     0.57018     15.51550   0.3776E-06   0.2535E-03  A1          
  37:     0.57019     15.51555    0.000                   A2          
  38:     0.57019     15.51553   0.1316E-07   0.7275E-02  B1          
  39:     0.58458     15.90720   0.4851E-02   0.1877E-07  A1          
  40:     0.62298     16.95204   0.1281       0.6260E-09  B2          

但修正之后，由于自旋不再守恒，因此不能再严格区分单重态还是三重态，而是上面所有激发态在一起列出。具体谁对应着原先的单重态、三重态？往上滚动鼠标，就可以看到这些态是来自微扰前的什么态。例如：

   1:     0.24253      6.59960   0.1347E-05   0.3927E-03  A1  

它来自A1不可约表示，并且是第一个来自A1的激发态。那么我们往前一点翻阅到A1不可约表示：

Symmetry A1   
 
 Excit. no.:  10    Matrix dim.:  10    Total dim.:  10
 
 Excitation energies E under spin-orbital coupling in a.u. and eV
 
 no.    E/a.u.    E/eV          f         Err/a.u.      Ecorr/eV
 ----------------------------------------------------------------
   1    0.2425    6.5996    0.1347E-05    0.4936E-03     0.00000
   2    0.3161    8.6007    0.5494E-07    0.7835E-03     0.00000
   3    0.3319    9.0324    0.9239E-01    0.3694E-03     0.00000
   4    0.3827   10.4144    0.3310E-06    0.8174E-03     0.00000
   5    0.4657   12.6723    0.4076E-06    0.5252E-03     0.00000
   6    0.4881   13.2808    0.9515E-07    0.7380E-03     0.00000
   7    0.5146   14.0021    0.2328E-09    0.8170E-03     0.00000
   8    0.5621   15.2954    0.2285E-01    0.6914E-03     0.00000
   9    0.5702   15.5155    0.3776E-06    0.7900E-03     0.00000
  10    0.5846   15.9072    0.4851E-02    0.5948E-03     0.00000
 
 Major singlet group excitation contributions for the above excitations   
 
    Excitation   Singlet group      Excitation       weight       Contribution
     Nr.         excited states     energy /eV       (sum=1)          to f  
 
       1:       Triplet    1B1        6.5996         1.0000
 
       2:       Triplet    1A2        8.6007         1.0000
 
       3:       Singlet    1A1        9.0324         1.0000       0.9239E-01
 
       4:       Triplet    1B2       10.4144         1.0000
 
       5:       Triplet    2B2       12.6723         1.0000
 
       6:       Triplet    2B1       13.2809         1.0000
 
       7:       Triplet    2A2       14.0022         1.0000
 
       8:       Singlet    2A1       15.2953         1.0000       0.2285E-01
 
       9:       Triplet    3B2       15.5155         0.9999
 
      10:       Singlet    3A1       15.9071         0.9999       0.4851E-02

可以看到A1不可约表示的第一个激发态：

       1:       Triplet    1B1        6.5996         1.0000

它是Triplet，权重为1。表示它是100%的三重态。我们看第九个态：

       9:       Triplet    3B2       15.5155         0.9999

表示这个激发态经过旋归耦合微扰以后，三重态只占99.99%了，已经不是严格意义的三重态。