Adebayo A. Adeniyi
a.aadeniyi@yahoo.com
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