Adebayo A. Adeniyi
a.aadeniyi@yahoo.com
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