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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".Hi everyone,
I'm running a caspt2 calculation with C-PCM solvation.
It dies with the following error message:
Location: get_dScalar
Data not defined RF Self Energy
Does anyone have an idea?
I'm defining the use of RF in seward and the casscf runs fine. I'm also specifying RFPErt in the raspt2 input. I'm using OpenMolcas
Best regards,
Imardio
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You need to use the RunFile from the RASSCF calculation (which contains the RF data). If that's not the problem, you'll have to show a full "working" input, test standard/026 works fine.
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how can we specifiy this file?
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If you run RASSCF prior to CASPT2 in the same input file, you don't need to specify anything. Otherwise you have to save the file after a RASSCF calculation and copy it to the scratch directory before the CASPT2.
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