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

[Peterson, Kirk]

Dear Hyungjun,

I believe you’ll find the results will be much better if you don’t restrict the close-lying 5s orbital to be closed, at least in the MRCI part.

regards,

-Kirk


On Nov 20, 2014, at 1:45 PM, Hyungjun Kim <hyungjun96 at kaist.ac.kr<mailto:hyungjun96 at kaist.ac.kr>> wrote:


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}


---------------------------------------------------
Hyungjun Kim, Ph. D. Student,
Quantum Chemistry Laboratory, Department of Chemistry,

Korea Advanced Institute of Science and Technology [KAIST],
Daejeon 305-701, Korea
e-mail: hyungjun96 at kaist.ac.kr<mailto:hyungjun96 at kaist.ac.kr> or hyungjun96 at gmail.com<mailto:hyungjun96 at gmail.com>

phone : +82-42-350-2861

mobile phone : +82-10-8537-5051

web : http://qclab.kaist.ac.kr



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