From NWChem
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| 8:31:54 AM PDT - Mon, May 28th 2012 |
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Hi Huub,
This happened to me both with B3LYP and LDA. I only use DIIS for convergence and always use no symmetry (c1). As for the solver, I use all the defaults (is that Newton-Raphson then ?).
Even if the energy is ok, can I trust the properties computed from the converged density?
I can send you the input file if you want, but it is rather large. The example above is from a calculation that took over a week on a supercomputer.
Thanks for your help,
Chloe
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