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Re: Silver NHC carbene

Alex Granovsky
gran@classic.chem.msu.su


Dear Jawwad,

your $data and $ecp group are inconsistent.
You should provide atoms in the same sequence in both lists.

I have fixed your input (see below) so it is work now.

Kind regards,
Alex Granovsky



On Sat Jan 23 '16 8:36am, Jawwad wrote
--------------------------------------
>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_corrected.inp ]


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