How to obtain a plausible Spin-orbit coupling constant

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Posted by Dongwen Zhang on October 10, 2012 at 11:50:30:

Hi,
I have performed calculation with RASSI module,try to get Spin-orbit coupling constant.But with different version of MolcasŁ¬such as molcas6.2 and molcas7.4, the CASPT2 energy is different. Then the RASSI result is different. I am confused, what should I do next!

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