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Re^2: Problem getting NEDA fragment converged

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


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

This message contains the 1691 kb attachment
[ apyrWCem.zip ]


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