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Re: Solvent calculation with Cavity Radius Modification

Alex Granovsky
gran@classic.chem.msu.su


Dear Farid,

could you please provide your basis set file as well?

Kind regards,
Alex Granovsky


On Fri Feb 28 '14 5:43pm, taherkhani wrote
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>Dear All,

>We are calculating the optimum structure of one Re complex in benzen solvent. As a first step we include just transition metal cavity radius (Re) within input file. We could not get the SCF convergency in our solvent calculation. As the second step we include proposed cavity radius in output file of Firefly. Again we did not get SCF convergency , finally we decided to increase cavity radius but there is still convergency problem . Is there any criteria for optimum value of cavity radius for the input file?  Attached please find the input and output files. I will appreciate if we get any help or comment regarding to the mentioned problem.

>All the best,

>Farid


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