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