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Solvent calculation with Cavity Radius Modification

taherkhani
faridtaherkhani@gmail.com


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

This message contains the 1318 kb attachment
[ Solvent.zip ] input and output file


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