DLPNO-CCSD(T) method

feature-request
1

Hello everyone,

I am interesting in using the DLPNO-CCSD(T) method for calculating accurate single point energies. I saw from this recent paper (Accurate and Efficient Open-Source Implementation of Domain-Based Local Pair Natural Orbital (DLPNO) Coupled-Cluster Theory Using a t1-Transformed Hamiltonian | Physical Chemistry | ChemRxiv | Cambridge Open Engage or https://doi.org/10.1063/5.0219963 for the published version) that an implementation has been done in psi4, and it should be available in a development branch. Is it possible to access this branch? Where I can find it?

Thanks a lot in advance

1 Like
2

Hello,

I do not believe that the DLPNO-CCSD(T) method has been added to the main psi4 development branch yet, but it seems to be in progress (see: DLPNO-CCSD(T) Primer Part 1: Reorganize DLPNO Class Heirarchy by andyj10224 · Pull Request #3192 · psi4/psi4 · GitHub ).

The code mentioned in the publication you linked can be found on the author’s github here: GitHub - andyj10224/psi4 at dlpno_ccsd_t_jan_24

Best,
Stephen

3

Thank you for the explanation