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Re^5: Problem getting NEDA fragment converged

Alex Granovsky
gran@classic.chem.msu.su


Dear Adebayo Adeniyi,

according to

https://www.chem.wisc.edu/~nbo5/tut_neda.htm

the syntax is

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

Hope this helps.

Kind regards,
Alex Granovsky




On Mon Oct 20 '14 12:37pm, Adebayo A. Adeniyi wrote
---------------------------------------------------
>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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