Alex Granovsky
gran@classic.chem.msu.su
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