ArticleJournal of chemical theory and computation2026
Linear-Scaling Asymmetric Triples Correction through the Solution of the DLPNO-CCSD Lambda Equations: DLPNO-CCSD(T)Λ.
Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
In this research, we derive equations for solving for the stationary points of the DLPNO-CCSD Lagrangian, in the t1-transformed formalism introduced earlier and as currently implemented in the Psi4 quantum chemistry software package. These lambda equations in the local pair natural orbital basis allow for the evaluation of CCSD(T)Λ energetics with linear-scaling computational effort, also known as the asymmetric triples correction. This DLPNO-CCSD(T)Λ method allows for accurate triples contributions to be computed for larger molecules, especially in cases that CCSD(T) is known to be insufficient, such as with multireference systems and bond-breaking systems. We showcase the accuracy of our code on reaction energies, barrier heights, and noncovalent interaction energies. Also showcased are the capabilities of our code by evaluating DLPNO-CCSD(T)Λ energetics on large noncovalent dimers up to 112 atoms, as well as a rhodium catalyst complex containing 66 atoms.
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