[molpro-user] Spin-Orbit Calculation

[Peter Knowles]

You will see a spin-orbit splitting only if you include both components of the doublet Delta states in the spin-orbit matrix element calculation. Here's a simple example that is perhaps easier to understand than what you posted.
Peter

geometry={be;f,be,2.4}

rhf
{casscf;wf,symmetry=1;state,4;wf,symmetry=4;state,1}
{mrci;noexc;wf,symmetry=1;state,1,4;save,7001.2}
{mrci;noexc;wf,symmetry=4;state,1;save,7004.2}

! both components of doublet Delta
{ci;hlsmat,ls,7001.2,7004.2}
! only one component of doublet Delta
{ci;hlsmat,ls,7001.2}


On 3 Jul 2014, at 12:40, Samir Tohme <samstohme at gmail.com> wrote:

> Dear Molpro Users and Developers,
> 
> I am applying the spin-orbit calculation for an open-shell system (BaF molecule) using MRCI method. The result in the output file always shows a degeneracy between two states which are always having the same value instead of splitting (table in the last output file)! In other words, the two states are not splitting they are giving the same results! I tried the same calculation for another molecule (LiYb molecule) the same result persist. Kindly, find in the attachment the output and input file of the spin-orbit calculation of the BaF molecule. May you please tell me if there anything missing in the input, or if this is normal in the output results?
> I really appreciate any advice, and thank you very much for your time and consideration...
> 
> Best regards,
> Samir 
> 
> 
> <SO_BaF_Output_File.txt><SO_BaF_Input_file.txt>_______________________________________________
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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