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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…
physics.chem-ph2022★ 17 cited
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory
Andy Jiang, Justin M. Turney, Henry F. Schaefer
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC)…