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Sep 2026

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...

D. Datta, M. Gordon · 0 citations

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