Wrong ordering of energy levels

From NWChem

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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,


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