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Re^3: Problem getting NEDA fragment converged

Alex Granovsky

Dear Adebayo Adeniyi,

to converge SCF, use the following option

 $SCF diitol=1d4 $END

This loosens tolerance for DIIS space truncation (the default diitol is 1d2)
and helps converge SCF in your case. This does not help getting
meaningful results though as NBO code wrongly divides your system
into 8 fragments:

 1. Ru(+2)     
 2. C12H6N2O4(-6) 
 3. O(-2)      
 4. C10H14(+2) 
 5. H(+)       
 6. H(+)       
 7. H(+)       
 8. H(+)       

and this the real source of problems, including the problems with SCF convergence.

Kind regards,
Alex Granovsky

On Fri Oct 17 '14 11:23pm, Adebayo A. Adeniyi wrote
>Thanks for your response Dr Alex Granovsky. Here is attached an output file of the run.

>Kind regards,

>Adebayo Adeniyi
>On Fri Oct 17 '14 8:43pm, Alex Granovsky wrote

>>could you please attach compressed output file as well?

>>Kind regards,
>>Alex Granovsky
>>On Fri Oct 17 '14 10:07am, Adebayo A. Adeniyi wrote
>>>Dear All,

>>>I am trying to run NEDA analysis, but three of my hydrated metal complexes of ruthenium refused to converged when it got to Fragment 3. It keeps repeating the:

>>> * * *    REDUCING  DIIS SUBSPACE    * * *
>>>          * * *    REDUCING  DIIS SUBSPACE    * * *

>>>The input file of one of three that is very stubborn is attached.

>>>Can somebody help me out on getting my NEDA analysis of this complex converged.


>>>Kind regards,
>>>Adebayo Adeniyi

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