[molpro-user] Spin-Orbit coupling of d orbital

[Hyungjun Kim]

Dear Molpro users,


I have performed SO calculation of d orbitals for Y atom by employing Stuttgart potential.


When I have run the simulation without CI calculation,(i.e. state averaged CAS calculation), the spin-orbit calculation successfully reproduces the degeneracy.


But the use of the states obtained by MRCI calculation splits 5 d orbitals into the energy structure of 2orb, 2orb, and 1orbital.


I don't know why this calculation fails to reproduce the correct degeneracy, 2orbitals in low- , and 3orbitals in high-energy.


I have attached my input below.


Any comments are welcome.


Yours sincerely,


***
memory,1000,m;


gprint,basis;
gprint,orbital;
gthresh,energy=1.d-8;


symmetry,x,y,z
geometry={Y}


basis=vtz-pp


{rhf,maxit=100
   occ,2,1,1,1,1,0,0,0
closed,2,1,1,0,1,0,0,0
    wf,11,4,1;
}


{multi;
   occ,4,1,1,1,1,1,1,0;
closed,2,1,1,0,1,0,0,0;
    wf,11,1,1;state,2;
    wf,11,4,1;state,1;
    wf,11,6,1;state,1;
    wf,11,7,1;state,1;
}


{ci;wf,11,1,1;state,2;save,6000.2}
{ci;wf,11,4,1;state,1;save,6100.2}
{ci;wf,11,6,1;state,1;save,6200.2}
{ci;wf,11,7,1;state,1;save,6300.2}


text, mrci
{ci;hlsmat,ecp,6000.2,6100.2,6200.2,6300.2}
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