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Eriksen JJ, Baudin P, Ettenhuber P, et al. Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model. J Chem Theory Comput. 2015;11(7):2984-93doi: 10.1021/acs.jctc.5b00086.
Eriksen, J. J., Baudin, P., Ettenhuber, P., Kristensen, K., Kjærgaard, T., & Jørgensen, P. (2015). Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model. Journal of chemical theory and computation, 11(7), 2984-93. https://doi.org/10.1021/acs.jctc.5b00086
Eriksen, Janus J, et al. "Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model." Journal of chemical theory and computation vol. 11,7 (2015): 2984-93. doi: https://doi.org/10.1021/acs.jctc.5b00086
Eriksen JJ, Baudin P, Ettenhuber P, Kristensen K, Kjærgaard T, Jørgensen P. Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model. J Chem Theory Comput. 2015 Jul 14;11(7):2984-93. doi: 10.1021/acs.jctc.5b00086. Epub 2015 Jun 10. PMID: 26575735.
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J Chem Theory Comput. 2015 Jul 14;11(7):2984-93. doi: 10.1021/acs.jctc.5b00086. Epub 2015 Jun 10.

Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model.

Journal of chemical theory and computation

Janus J Eriksen, Pablo Baudin, Patrick Ettenhuber, Kasper Kristensen, Thomas Kjærgaard, Poul Jørgensen

Affiliations

  1. qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University , Langelandsgade 140, DK-8000 Aarhus C, Denmark.

PMID: 26575735 DOI: 10.1021/acs.jctc.5b00086

Abstract

We propose a reformulation of the traditional (T) triples correction to the coupled cluster singles and doubles (CCSD) energy in terms of local Hartree-Fock (HF) orbitals such that its structural form aligns with our recently developed linear-scaling divide-expand-consolidate (DEC) coupled cluster family of local correlation methods. In a DEC-CCSD(T) calculation, a basis of local occupied and virtual HF orbitals is used to partition the correlated calculation on the full system into a number of independent atomic fragment and pair fragment calculations, each performed within a truncated set of the complete orbital space. In return, this leads to a massively parallel algorithm for the evaluation of the DEC-CCSD(T) correlation energy, which formally scales linearly with the size of the full system and has a tunable precision with respect to a conventional CCSD(T) calculation via a single energy-based input threshold. The theoretical developments are supported by proof of concept DEC-CCSD(T) calculations on a series of medium-sized molecular systems.

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