[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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