OD(T) method J.Chem. Phys. 136, 204114 (2012)

I want to know about the OD(T) method as reported in J.Chem. Phys. 136, 204114 (2012). Is it available in PSI4? I want to apply this method to calculate the ground state energy of small atoms and molecules.

It is not in Psi4, and I can’t find a record of it ever being added to the Psi4 code base. @bozkaya might know more.

The OD(T) method, which will be denoted by OCCD(T), is available in the development version of the DFOCC module. Currently, we are working on the synchronization of the DFOCC with the psi4 public version. Hence, it will be available in Psi4 very soon. @hmdrpthk @jmisiewicz

It’s worth mentioning that method isn’t exactly the same as the one in the 2012 paper. The one Bozkaya is talking about assumes density-fitted integrals, whereas the 2012 paper uses conventional integrals. This distinction is important for high precision method benchmarking, but for applications, density-fitting just means faster.

Thank you for replying. Therefore, it is not possible to access this method at this moment until publicly released. However, my interest in this method is only in the conventional integrals.

Yes, at this moment it is not possible. But, presently we are moving the version of DFOCC to Psi4, hence it will be available very soon. If you are interested in conventional OCCD(T), then you may use a tight CD tolerance such as 10^-14, then our cd-occd(T) will be identical to the conventional one. @hmdrpthk @jmisiewicz

Thank you, Prof. Bozkaya.

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