scf convergence fails for Uranium based coordination compounds

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Forum Regular

4:45:56 AM PDT - Fri, Jun 10th 2016
I only kept on the point because the output you showed indicated that you had not specified the ECP since it said there were 198 electrons (nel(1) = 198, for this system there should be 138 since 60 of uranium's electrons are covered by the ECP).