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Re^8: Problem getting NEDA fragment converged

Adebayo A. Adeniyi

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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