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Re^9: Problem getting NEDA fragment converged

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


Dear Prof Alex,

Greetings.

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,
>Adebayo

>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,
>>Alex

>>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
>>> NOSTAR
>>> 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.

>>> ADDRESS 0xEE3DF16F HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>>                         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%

>>>     7696426 WORDS OF    DYNAMIC MEMORY USED
>>>     5882740 BYTES OF    HEAP MEMORY    USED,      196942 BYTES REMAIN IN USE
>>> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 13:20:29 20-OCT-2014
>>>
>>>
>>>Kindly help me to check what I may still be doing wrong.

>>>Thanks.

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