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Re^4: Problem getting NEDA fragment converged

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


Dear Dr Alex,

Thanks for the assistance. I will like to control the pattern of the fragment of my molecule in the NBO analysis but FIREFLY does not allow me to make use of the  NBO Keywords:

$NBO $END
$DEL
NAO NEDA (1, list of atoms for the first fragment) (2,... list of atoms for the second fragment) END
$END

What am I doing wrong?

Thanks.

Kind regards,
Adebayo Adeniyi.


On Mon Oct 20 '14 0:27am, Alex Granovsky wrote
----------------------------------------------
>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
>>----------------------------------------------
>>>Hi,

>>>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.

>>>>Thanks.

>>>>Kind regards,
>>>>Adebayo Adeniyi


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