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Alex Granovsky
gran@classic.chem.msu.su

sorry for asking but... is this structure really the one you
are interested in? Could you please reexamine your Firefly's
output file in ChemCraft of any other visualization-capable
software?

Is the structure really a monomer i.e. not a part of polymer?
It does not seem to be chemically reasonable, if so.  

Kind regards,
Alex Granovsky





On Wed Sep 4 '13 1:39pm, David G. wrote
---------------------------------------
>>Also we have examined the same structure using Gaussian with the following commands and the scf surprisingly converged just in 66 steps.

>#p b3lyp/gen scf=(maxcycle=250,conver=5) pseudo=read

>O H C 0
>3-21g
>****
>Co 0
>LANL2DZ
>****

>Co 0
>LANL2DZ

>any comment to solve this issue using FF ?
>
>
>
>
>
>On Mon Sep 2 '13 9:57am, David G. wrote
>---------------------------------------
>>>Dear Richard

>>In practice we tried different multiplicities for this system which is neutral. Making it positive is just to get a guess for the wave-function. As you proposed we can passivate the dangling cites but in fact the system is a monomer so we would like to study the electronic structure of the real system at first.  
>>
>>
>>
>>On Mon Sep 2 '13 1:49am, Richard wrote
>>--------------------------------------
>>>Anybody's guess what the charge and multiplicity of this should be - assuming you can get say a trans bisbenzoate tetra-water Co (2/3?)  model to work, then you need to cap the dangling valencies of your target in some way.

>>>Richard
>>>
>>>
>>>On Sun Sep 1 '13 8:38pm, David G. wrote
>>>---------------------------------------
>>>>>Hi

>>>>We have used 3-21g and LANL2DZ basis sets for our case and we have followed the manual instructions to get convergence even we tried to get convergence for the positively charged case but our struggle with it was unsuccessful. In the following you can see some parts of the input and the complete input and output files
>>>>were attached.

>>>>Best Wishes, D.