There seems to be something going on in the DFT when it users high symmetry. Will are going to use your test case to resolve the issue. A couple of solutions in the mean time:
1. Turn off symmetry by specifying noautosym in the geometry block, i.e. "geometry noautosym". This will get your calculation to converge at the DFT level with NWChem 6.0.
2. Install the brand new NWChem 6.1. With this code you can get ESP charges with spherical basis sets.
3. Install the brand new NWChem 6.1 with a better convergence algorithm by specifying the cgmin keyword in the dft block. Now you can still use the cartesian basis if you want.
Bert
[QUOTE=P99 Feb 15th 9:32 am][QUOTE=Bert Feb 13th 6:32 pm]The 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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