From NWChem
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| 7:34:36 AM PDT - Fri, Jul 5th 2013 |
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Hi All
I am trying to perform single point calculations with B3LYP-D3/LANL2DZ+631G* level of theory on B3LYP-optimized geometry on some of my transition metal complexes, but the convergence is not be achieved in certain cases. I am getting the following message:
dft energy failed
this type of error is most commonly associated with calculations not reaching convergence criteria.
Please suggest some ways to iron this issue out.
Thanks in advance
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