[molpro-user] how to find the data of spin orbit coupling constant

[郭建东]

Dear molpro-user,


      Recently, I conduct the spin orbit coupling constant calculation using molpro software package. I am interested in how the singlet state jumps to the triplet state via spin orbit coupling and what is the probability of this event. The partial output file is below. How to find the spin orbit coupling constant in the following output file?
      
       Any help would be appreciated.
 Best regards




Spin-Orbit Matrix (CM-1)
 ========================


  Nr  State  S   SZ       1          2          3          4


  1   1.1  0.0  0.0       0.00      15.44       0.00      15.44
                          0.00      68.34      -0.84     -68.34


  2   1.1  1.0  1.0      15.44    4739.37       0.00       0.00
                        -68.34       0.00       0.00       0.00


  3   1.1  1.0  0.0       0.00       0.00    4739.37       0.00
                          0.84       0.00       0.00       0.00


  4   1.1  1.0 -1.0      15.44       0.00       0.00    4739.37
                         68.34       0.00       0.00       0.00
 






   Spin-orbit calculation in the basis of symmetry adapted wave functions
   ======================================================================




 >>> Hamiltonian transformed to symmetry adapted basis <<<




  Results for symmetry 1
  ======================


 => Spin-Orbit Matrixblock (CM-1)  (dimension:  4)


    The diagonal matrixelements are shifted by  -1976.35795600 a.u.
 
  State Sym Spin    / Nr.        1           2           3           4
 
    1    1  |0 0>               0.000      21.842       0.000       0.000
                                0.000       0.000      -0.835      96.648
 
    1    1  |1 1>+             21.842    4739.371       0.000       0.000
                                0.000       0.000       0.000       0.000
 
    1    1  |1 0>               0.000       0.000    4739.371       0.000
                                0.835       0.000       0.000       0.000
 
    1    1  |1 1>-              0.000       0.000       0.000    4739.371
                              -96.648       0.000       0.000       0.000
 
 => Eigenvalues of spin-orbit matrix in ascending order  (E0 = Emin,ges)
    (symmetry =  1)


    Nr         E             E-E0         E-E0           E-E(1)      E-E(1)      E-E(1)
             (au)           (au)        (cm-1)           (au)       (cm-1)        (eV)
    1 -1976.35796543    -0.00000944       -2.07      0.00000000        0.00      0.0000
    2 -1976.33636184     0.02159416     4739.37      0.02160360     4741.44      0.5879
    3 -1976.33636184     0.02159416     4739.37      0.02160360     4741.44      0.5879
    4 -1976.33635240     0.02160360     4741.44      0.02161303     4743.51      0.5881


 => Eigenvectors of spin-orbit matrix columnwise and corresponding to the
    eigenvalues in ascending order (symmetry =  1)


  Basis states          Eigenvectors (columnwise)


 State Sym Spin     / Nr.      1           2           3           4
 
   1    1  |0 0>           0.99978170  0.00000000  0.00000000 -0.02089387
                           0.00000000  0.00000000  0.00000000  0.00000000
 
   1    1  |1 1>+         -0.00460569  0.77547152 -0.59156726 -0.22038433
                           0.00000000  0.00122329  0.01000706  0.00000000
 
   1    1  |1 0>           0.00000000  0.60652471  0.79498597  0.00000000
                          -0.00017607  0.00423510 -0.00601055 -0.00842513
 
   1    1  |1 1>-          0.00000000  0.00496379  0.00460693  0.00000000
                           0.02037916  0.17529297 -0.13374599  0.97515292
 




 Summary of SO results
 =====================


 Eigenvalues of the spin-orbit matrix
 ....................................


   Nr  Sym         E             E-E0         E-E0           E-E(1)      E-E(1)      E-E(1)
                 (au)            (au)        (cm-1)           (au)       (cm-1)        (eV)
   1   1  -1976.35796543     -0.00000944       -2.07      0.00000000        0.00      0.0000
   2   1  -1976.33636184      0.02159416     4739.37      0.02160360     4741.44      0.5879
   3   1  -1976.33636184      0.02159416     4739.37      0.02160360     4741.44      0.5879
   4   1  -1976.33635240      0.02160360     4741.44      0.02161303     4743.51      0.5881


 E0 =  -1976.35795600 is the energy of the lowest zeroth-order state
 E1 =  -1976.35796543 is the energy of the lowest SO-state




 Spin-orbit eigenvectors   (columnwise and corresponding to the eigenvalues in ascending order)
 .......................


        Basis states           Eigenvectors (columnwise)


   Total
 Nr Sym  State Sym Spin / Nr.        1           2           3           4
 
  1  1     1    1  |0 0>        0.99978170  0.00000000  0.00000000 -0.02089387
                                0.00000000  0.00000000  0.00000000  0.00000000
 
  2  1     1    1  |1 1>+      -0.00460569  0.77547152 -0.59156726 -0.22038433
                                0.00000000  0.00122329  0.01000706  0.00000000
 
  3  1     1    1  |1 0>        0.00000000  0.60652471  0.79498597  0.00000000
                               -0.00017607  0.00423510 -0.00601055 -0.00842513
 
  4  1     1    1  |1 1>-       0.00000000  0.00496379  0.00460693  0.00000000
                                0.02037916  0.17529297 -0.13374599  0.97515292
 
 


 Composition of spin-orbit eigenvectors
 ======================================
   Total
 Nr Sym  State Sym Spin / Nr.      1        2        3        4
 
  1  1     1    1  |0 0>         99.96%    0.00%    0.00%    0.04%
  2  1     1    1  |1 1>+         0.00%   60.14%   35.01%    4.86%
  3  1     1    1  |1 0>          0.00%   36.79%   63.20%    0.01%
  4  1     1    1  |1 1>-         0.04%    3.08%    1.79%   95.09%






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