Issue with CASPT2 and solvation

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Posted by Yonaton Heit on May 14, 2018 at 16:48:35:

I am a trying to run a CASPT2 calculation on complex solvated by C-PCM. I'm including the RFPErt keyword as the manual suggests but I keep getting the error message.

Location: get_dScalar

Data not defined RF Self Energy

I have no issue when I use my JobIph file on using the RASSI module. CASPT2 is the only problem. I am using version 8.2.

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if B is 1s22s22p1, what is Li?



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