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  • the output of build.mrcc
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Files necessary for fno-ccsd(t) restart

  • bkwx97
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1 year 6 months ago #1291 by bkwx97
Dear developers, 

what files do we need to restart the (T) portion of the FNO-CCSD(T) computation? Right now with 55, VARS, iface, and DFINT_* I can restart the CCSD portion. What else would I need if I wanted to restart the (T) computation?

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  • nagypeter
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1 year 6 months ago #1292 by nagypeter
Replied by nagypeter on topic Files necessary for fno-ccsd(t) restart
Dear bkwx97,

the same files are needed to restart FNO-CCSD(T) as to restart DF-CCSD(T) using the ccprog=ccsd code. Besides the ones you listed, you will need the already computed amplitudes, which are stored in the ccsd.rst and pt.rst files for CCSD and (T), respectively. If the CCSD part is done, the code should read the CCSD amplitudes and recognize their convergence and continue with the missing triples.

Please, make sure, that the generation of these files was not deactivated via the ccsdrest=off setting, which turns off this checkpointing feature.

Best regards,
Peter

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