Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO–CCSDTQ)

Journal of Chemical Theory and Computation 2026 Open access

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Authors: Andy Jiang, Devin A. Matthews, David Poole, Connor Briggs, Justin M. Turney, C. David Sherrill, Henry F. Schaefer III
DOI: 10.1021/acs.jctc.5c01910
Cited by: 4
References: 166

Abstract

, and adamantane. With sufficient computing resources, computations up to 15 heavy atoms (40 atoms overall) may be feasible for fully bonded 3D systems.

Fields of Study & Subjects

Advanced Chemical Physics Studies Magnetism in coordination complexes Synthesis and Properties of Aromatic Compounds

Publication details

Journal / source
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Volume
22
Issue
6
Pages
2825–2845
Publication date
6 March 2026
Language
EN