[molpro-user] spin orbit with def2-ecp.

[Amit Sharma]

Hi ,
I am trying to compute spin-orbit energies using def2-ecp TZVP basis but it
seems the ECP28MWB does not have spin orbit terms  (is that right?). If so,
is there a way to perform spin-orbit calculation with def2- basis?

I expect to see 2, 2, 4-fold degenerate states in my calculation - instead
I am getting 2 and 6 fold degeneracy. With DHF-ECP I am seeing correct
energy ordering.

here is the partial output from def-ecp


 Spin-orbit eigenstates   (energies)

 ======================


   Nr         E             E-E0         E-E0           E-E(1)      E-E(1)
    E-E(1)

            (au)            (au)        (cm-1)           (au)       (cm-1)
      (eV)

   1   -23.87703633     0.00000000        0.00      0.00000000        0.00
    0.0000

   2   -23.87703633     0.00000000        0.00      0.00000000        0.00
    0.0000

   3   -23.82051581     0.05652052    12404.82      0.05652052    12404.82
    1.5380

   4   -23.82051581     0.05652052    12404.82      0.05652052    12404.82
    1.5380

   5   -23.82051510     0.05652122    12404.97      0.05652122    12404.97
    1.5380

   6   -23.82051510     0.05652122    12404.97      0.05652122    12404.97
    1.5380

   7   -23.82051440     0.05652192    12405.13      0.05652192    12405.13
    1.5380

   8   -23.82051440     0.05652192    12405.13      0.05652192    12405.13
    1.5380


------- input

***,Rb

geometry={Rb};


basis=def2-TZVP


{hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}


{multi;

 occ,2,2,2,0,2,0,0,0;

 frozen,0,0,0,0,0,0,0,0;

 closed,0,0,0,0,0,0,0,0;

 wf,9,1,1,state,1

 wf,9,2,1,state,1

 wf,9,3,1,state,1

 wf,9,5,1,state,1

}


{ci;wf,9,1,1; save, 4011.1}; e1=energd

{ci;wf,9,2,1; save, 4021.1}; e2=energd

{ci;wf,9,3,1; save, 4031.1}; e3=energd

{ci;wf,9,5,1; save, 4051.1}; e4=energd



{ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1; option,matel=1;print,hls=0}
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