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Re^9: Problem getting NEDA fragment converged

Adebayo A. Adeniyi

Dear Prof Alex,


It seems to me that NAO  has not yet been included in the NBO part of the FIREFLY as you promised when I first brought this case up. I still got the error message again:
NEDA can only be performed in NBO or NLMO basis

On Wed Oct 22 '14 8:18pm, Adebayo A. Adeniyi wrote
>Dear Dr Alex,

>Thanks for all your kind responses, I will be looking forward to the new version of FIREFLY.

>Kind regards,

>On Wed Oct 22 '14 7:05pm, Alex Granovsky wrote
>>Dear Adebayo,

>>I checked our version of NBO program and found that it does not
>>support NEDA in NAO basis. I have contacted Prof. Weinhold and got
>>the latest source code of NBO 5.x series, namely NBO 5.9. I'm going to
>>incorporate it into current Firefly source code in just a several
>>days. I'll post a message to this thread when done.

>>Kind regards,

>>On Mon Oct 20 '14 2:43pm, Adebayo A. Adeniyi wrote
>>>Dear Dr Alex,

>>>I made used of the following keyword in my NEDA analysis:

>>> $DEL
>>> NAO NEDA (9,12,13,15,16,17,20,21,22,24,26,35,36,37,38,40,41,42,43,44,45,46,47,48,50) (2,3,4,5,6,7,8,9,10,14,18,19,23,25,27,28,29,30,31,32,33,34,39,49,51,52) (1) (11,53,54) END
>>> $END
>>>But my run terminated abnormally with the message:
>>>NEDA can only be performed in NBO or NLMO basis.


>>>                         TIMING STATISTICS ON NODE 0:
>>> CPU        TIME:   STEP =      1.48 ,  TOTAL =      857.2 SECONDS (   14.3 MIN)
>>> WALL CLOCK TIME:   STEP =      1.49 ,  TOTAL =      860.5 SECONDS (   14.3 MIN)
>>> CPU UTILIZATION:   STEP =     99.43%,  TOTAL =      99.61%

>>>     5882740 BYTES OF    HEAP MEMORY    USED,      196942 BYTES REMAIN IN USE
>>>Kindly help me to check what I may still be doing wrong.


>>>Kind regards,
>>>On Mon Oct 20 '14 1:33pm, Alex Granovsky wrote
>>>>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:

>>>>>$NBO $END
>>>>>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

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