Alex Granovsky
gran@classic.chem.msu.su
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 ] |