| 8:21:50 AM PDT - Thu, Jun 9th 2016 |
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| I do believe that the lack of an ECP for uranium is a problem. By not specifying the ECP, you are trying to fit 92 electrons (core and valence) into a basis set that was designed for 32 valence electrons. Even if you could get the SCF to converge with such a setup, I would be highly skeptical of the usefulness of the results. With the ECP, the SCF converges in about 50 steps without the need for smearing or anything else. As far as general advice for difficulty SCF convergence problems, several steps of the quadratic convergence algorithm (keyword cgmin), followed by the standard diis algorithm is often helpful.
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