Firefly and PC GAMESS-related discussion club


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



Re^6: Problem getting NEDA fragment converged

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


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


[ Previous ] [ Next ] [ Index ]           Mon Oct 20 '14 2:43pm
[ Reply ] [ Edit ] [ Delete ]           This message read 381 times