Breaking bonds on graphical processing units: Scalable implementations of the density-fitted CR-CC(2,3) and ΛCCSD(T) approaches.
Efficient scalable implementations are presented for two single-reference coupled-cluster (CC) methods with non-iterative corrections for triple excitations, which accurately describe single bond dissociations in molecules in contrast to the standard CCSD(T) approach. These methods are (a) the completely renormalized c...