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Problem getting NEDA fragment converged

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


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 32 kb attachment
[ apyrWCem.inp ] Inpute file for NEDA analysis


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