| 2:32:29 AM PST - Wed, Feb 15th 2012 |
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Quote:Bert Feb 13th 6:32 pmThe following input deck will converge without any problems, using an SCF as a starting guess for the DFT, and setting "tolerances tight" to avoid more loose integral and matrix element calculations during the early iterations of DFT.
Really this code converges in DFT, and ... then crashes. It would be nice to have the solution of the task, but not the convergence of the DFT per se. The convergence of the DFT requires a spherical basis, the calculation of charges requires a cartesian. As a result, we have not solution.
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