[molpro-user] What is the meaning of |0 0>- ?

der Anbeter des Geistes 945129408 at qq.com
Sun Nov 19 07:33:18 CET 2017


Dear Molpro users!
 I ran a SOC calculation.  what is meaning of the sign of the Spin state of |1 1>- in the output file. This sign occurs in this part. I means that what the first 1 stands for and second one and the minus out of the ket? 
 Thanks for yours answer!
 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:  5)
     The diagonal matrixelements are shifted by  -1498.23952431 a.u.
 
  State Sym Spin    / Nr.        1           2           3           4           5
 
    1    1  |0 0>            3348.634       0.000       0.000       0.000       0.000
                                0.000       0.000       0.000    -467.738      -0.000
 
    2    1  |0 0>               0.000    1006.028       0.000       0.000       0.000
                                0.000       0.000       0.000       0.000       3.807
 
    3    1  |0 0>               0.000       0.000    1009.114       0.000       0.000
                                0.000       0.000       0.000    1149.011       0.000
 
    1    4  |1 0>               0.000       0.000       0.000       0.000       0.000
                              467.738      -0.000   -1149.011       0.000       0.000
 
    1    4  |1 1>-              0.000       0.000       0.000       0.000       0.000
                                0.000      -3.807      -0.000       0.000       0.000
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