[molpro-user] Spin-Orbit Calculation

Peterson, Kirk kipeters at wsu.edu
Thu Jul 3 16:38:47 BST 2014

Dear Samir,

what ECP are you using?  You've truncated that part from the input and output files. You're also including only states in symmetry 1 - Sigma+ or perhaps one component of a Delta. So I doubt you'll get any splitting in this case anyway.



On Jul 3, 2014, at 4:40 AM, Samir Tohme <samstohme at gmail.com<mailto: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,

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