Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^5: Problem getting NEDA fragment converged

Alex Granovsky

Dear Adebayo Adeniyi,

according to

the syntax is

 NAO NEDA (list of atoms for the first fragment) (list of atoms for the second fragment) 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:

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

>What am I doing wrong?


>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

>>>>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

[ Previous ] [ Next ] [ Index ]           Mon Oct 20 '14 1:33pm
[ Reply ] [ Edit ] [ Delete ]           This message read 565 times