need help with H-spin-orbit
atahan at mha-ibm4.umd.edu
Mon May 28 19:45:09 BST 2001
Dear Molpro Users,
I am trying to calculate the spin orbit hamiltonian for the collinear O+H2.
I keep getting diagonal elements which are supposed to vanish according to
the selection rules. I guess i am making an apparent mistake, I will
appreciate any help.
thanks in advance,
Here is my input ;
! uncontracting basis functions for spin-orbit calculations
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