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20222026
most citedTensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory

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physics.chem-ph2026

Brueckner Orbitals in Local Pair Natural Orbital Coupled-Cluster Theory: DLPNO-BCCD(T) and DLPNO-BCCD(T)_Lambda2

Andy Jiang, Tibor Gyori, Elizabeth C. Toth +2

In this work, we implement closed-shell Brueckner orbitals for the efficient domain-based local pair natural orbital DLPNO-CCSD(T) and DLPNO-CCSD(T) methods of the free and ope…