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Silver NHC carbene
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?
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[ NHCAGBR2_2.inp ] Firefly input
Sat Jan 23 '16 8:36am
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