PCM problem


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Posted by Piero Altoe' on November 27, 2003 at 11:36:51:

Hi,

I'm using te PCM solvatation model with MOLCAS5.2, but the RASSCF calculation doesn't converge. I observed in all my computations a periodic fluctuation in the energy, in particular I made some state-average calculations in water, with the following keywords:

RF-input
PCM-model
solvent
water
CONDuctor version
end of rf-input

RFROot
2

Best regards

Piero




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