Adebayo A. Adeniyi
a.aadeniyi@yahoo.com
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