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Re^7: Problem getting NEDA fragment converged

Alex Granovsky
gran@classic.chem.msu.su


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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