Hagen Neugebauer

DLPNO-CCSD(T) for basis set convergence

1

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...

One should Include a task showing the effect of the self-interaction error in DFT calculations. I would suggest adding a GGA to the SN2 reaction and letting the students discuss...

Full ALPB/GBSA with empirical parameters

4

Initial implementation of the 'full' ALPB and GBSA solvation models as in xtb. - implements new flags --alpb-xtb and --gbsa-xtb which employ the corresponding empirical parameters and give the same...

Currently, the ifort CI fails. This occurred first in #90