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| 10:18:21 AM PDT - Thu, Aug 21st 2014 |
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| This is a question that isn't really specific to NWChem, since I think all codes struggle with this. I am working with a benzaldehyde dimer (28 atoms total, 14 in each molecule) that is failing to converge in the geometry optimization; it is not going wild, it is just getting to a reasonable place and then making tiny changes and never totally converging. This is a DFT run with the BLYP functional. Are there any thoughts (with this case, and in general) on how to handle these failures to converge with a geometry optimization? Thanks in advance for any advice.
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