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Silver NHC carbene

Jawwad
jawwadsaif@gmail.com


Hi,
I am trying to optimize geometry of a N-substituted benzimidazolium derived carbene silver complex [(NHC)2Ag]AgBr2. I am starting with 6-31G basis with LanL2dz-ecp for Ag. I am always getting "FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED". I am attaching the firefly input and .mol files. Any idea how to proceed?

This message contains the 11 kb attachment
[ NHCAGBR2_2.inp ] Firefly input


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