Restart SAPT0 calculations for EDA analysis

1

Hi all users,
Does anyone knows how to restart SAPT0 calculations for performing energy decomposition analysis?

Thanks
Ankita

2

Hi Ankita,
Its currently not possible to restart SAPT computations; however, in a computation the following keywords accept a bool and can turn on/off various terms:

options.add_bool("SAPT0_E10",false);
/*- For SAPT0 only, compute only second-order induction
The integrals are computed before any terms, so all integrals will
be computed even if they are not needed for the requested term !expert -*/
options.add_bool("SAPT0_E20IND",false);
/*- For SAPT0 only, compute only second-order induction
The integrals are computed before any terms, so all integrals will
be computed even if they are not needed for the requested term !expert -*/
options.add_bool("SAPT0_E20DISP",false);
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