SOC for diatomic molecule: how to determine the states

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wj

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Mar 19, 2025, 2:21:51 AM3/19/25
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Dear Molpro developers and users,

I have performed spin-orbit coupling (SOC) calculation for PN molecule using the command
  {ci;hlsmat,ls,5100.2,5200.2,5300.2; print,hls=2,vls=0;}.
Now I want to determine the specific states. The output prints the eigenvalues and eigenvectors, and how can I connect them with specific electronic states?
I have attached the output files for reference, and would be grateful for any tips.

Thank you for your time and consideration!

Best regards,

WJ

PN_valence_SOC.out
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