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Using DENSITY file for the restarting calc=SCF

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1 year 4 months ago #508 by nesquik91
Dear Developers,

Hello, I'm a new user in here and I think MRCC program is really amazing since it can generate any CC(N) and CI(N) energy and, also, even for the density.
Therefore, I'm trying to use this great program by learning some functions.
What I'm trying to do is calculate the DFT by using pre-converged MO or density.
I could successfully restart the DFT from HF density with [scfiguess=restart] option from the HF density file (SCFDENSITIES) as mentioned in the manual.
However, my real interest is restarting DFT from the CISD(...N) densities but couldn't find the way to do it since [scfiguess=restart] seems only can restart from the SCFDENSITIES.
So, my questions are,

1. Is there any way to restart calc=SCF from the DENSITY file, not the SCFDENSITIES?
(I've generated DENSITY file from [grdens=on] option and, therefore, I want to use the one-electron density information in there.)
2. If not, is it possible to subtract one-electron density information from the DENSITY file and make it as a SCFDENSITIES format?
3. If both 1 and 2 are not possible, can I do them by using other relating programs such as Molpro?

Thank you very much and best wishes,

Suhwan Song

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1 year 4 months ago #509 by kallay
Dear Suhwan,
Unfortunately, none of the options are possible.
Probably you are interested in calculating exchange correlation energies at the correlated densities. To that and the best practice is to take the fortran code you can find at
drive.google.com/drive/folders/0B4I8Qk8TWhVvS0xYVFN3OGxIaEU
You can read the densities and weights using that code. You should simply modify the code to calculate the XC energy by calling the corresponding routines that you can find in the file func.f.

Best regards,
Mihaly Kallay

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