[molpro-user] spin-orbit intermediate coupling

Amit Sharma greifsw at gmail.com
Fri Jul 17 21:09:45 BST 2015

Hi All,

We perform spin-orbit calculation for the Ar* (3p5 4s1 configuration)
triplet-P and singlet-P electronic states and as expected we get 12
electronic states with correct degeneracies. My question is about
spin-orbit Hamiltonian in Molpro - is spin-orbit for one particular
coupling scheme (LS) or does it give the correct intermediate coupling
scheme if the coupling is somewhere between LS and JJ.

We have performed MCSCF-MRCI-SO with avdz, avtz, avqz and performed CBS
extrapolation and included relativistic corrections, however, some energies
are few hundred cm-1 different from experimental numbers. Ar and Ar*
coupling is known to be (i think) closer to jj or somewhere in-between.

Amit Sharma
Wright State University.
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