Multi Level SCF?

[FS]

Hi

Is there a way to stage an SCF calc manually into sections in an input? Like to do level-shifting first till a certain convergence threshold, then disabling it? I see there is for example the EPS_DIIS keyword for defining a threshold to start DIIS.

All the best

[Krack Matthias]

Hi

 

I think that is not possible within the same SCF run. You can, however, converge an initial SCF run with level-shifting (LS) using a larger SCF convergence threshold EPS_SCF and then restart that run without LS and a smaller EPS_SCF threshold.

 

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