need help with H-spin-orbit

Sule Atahan 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,
Sule Atahan

 Here is my input ;

geometry={angstrom;x,y;o;h1,o,roh;h2,h1,rhh,o,180}
! uncontracting basis functions for spin-orbit calculations
basis={spd,o,vdz;sp,h,vdz}
rhh=[.80]
roh=[1.1]

rhf;occ,4,1,1;
wf,10,2,2

multi;occ,5,1,1
core,1;
wf,10,2,2;
wf,10,3,2;
wf,10,4,2;

ci;occ,5,1,1;wf,10,2,2;save,4052.1;
ci;occ,5,1,1;wf,10,3,2;save,4053.1;
ci;occ,5,1,1;wf,10,4,2;save,4054.1;

lsint
ci;hlsmat,ls,4052.1,4053.1,4054.1;
print,hls;




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