SCF data

Fit%coef_SCF

The fit-expansion of the charge density to be used as start-up for the next SCF. Without these restart fit data the first SCF will start from the (fitted) sum-of-fragments charge density.

Fit%coef_FreqCenter

Only in a Frequencies run: the fit-expansion of the SCF-converged equilibrium geometry. It usually helps to get a somewhat better start-up of the SCF in displaced geometries.

If the noSCF option is used to the restart key, any Fit%coef_? data on the restart file are ignored.