Hallo everyone,

can anybody give me an advice, how to calculate properties of a previously calculated system and avoid calculating SCF again?

The help says, that with "Use_old_density_and_keep on", "no SCF iterations will be done, instead the density etc. from the previous run is read in". I'm trying it, and it still enters the SCF cycle.

What I want is only calculate a property (volumetric data of orbitals, for instance) of a system, which was already calculated. Calculating of another property needs still to calculate the whole SCF cycle instead of using the density from the previous calculation. And this takes many hours.

I'm using it together with "Calculate properties". All the files have the same name, the .tpvec file is present (where the density is saved, I suppose). Is there any other file necessary, which has to be "ordered" already in the previous calculation? Or are there any properties, which can't be calculated without a new SCF cycle?

Outmol of such calculation is attached. (This is only a test attempt, but for a large systems, avoiding the SCF procedure would save the time?)

Thanks a lot.

Tomas