Symmetry is C1.. The input follows as attachment. I have tried changing convergers to SOSCF , disabling DIIS, changing ICUT/ITOL, FDIFF=.f. or FDIFF=.t. (always without success)
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[ SCF_problem_case_input_Pedro_Silva.zip ] My problematic input..
Tue Sep 28 '10 10:25pm
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