I've been trying to do a single point calculation on a 22 atom, 19 atom, and 18
atom Pd cluster. I haven't been able to get a calculation to converge. I
tried turning off the diis and lowering the mixing factor to 0.02, and have
gotten calculations moderately converged, but the scf cycles won't converge any
further. I've also tried using a low mixing factor and turning the diis on in
later scf cycles when there is moderate convergence, but that doesn't appear to
be working either. Any help would be greatly appreciated.

Thanks,
Dylan

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Dylan Kershner
Ph.D. Student
Department of Chemical and Biological Engineering
University of Colorado at Boulder
office phone:  303-492-8547