qc2-teaching icon indicating copy to clipboard operation
qc2-teaching copied to clipboard

DLPNO-CCSD(T) for basis set convergence

Open haneug opened this issue 2 years ago • 1 comments

It would be nice to include DLPNO-CCSD(T) for the basis set convergence task as DLPNO methods become more and more relevant and feasible. Maybe we could pick a converged reference value from a benchmark and let the students try to reach it with DLPNO-CCSD(T) and DFT. We could also add a really small basis set to show how correlated methods perform with an insufficient basis set, which is not sufficiently shown with the current task.

haneug avatar Jul 22 '21 12:07 haneug