Restarts

The DOS section that outputs information of the SCF solution can be executed with key Restart, subkey DOS and orbital plots can be obtained with subkey OrbitalPlot. Likewise, density plots can can be obtained with the key DensityPlot. Density and orbital plot restarts require the specification of the Grid key. With the subkey SCF you can start the SCF procedure with the last solution from the restart file. This can be useful if the SCF did not converge. Also if you have changed some settings that should have little effect, like the integration accuracy, the restart SCF option can help you to save a few cycles. Similarly, a geometry optimization can be restarted with the subkey GeometryOptimization