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