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Invited Articles

Alternative perturbation theories for triple excitations in coupled-cluster theory

Pages 2951-2960 | Received 29 Apr 2010, Accepted 24 Jun 2010, Published online: 15 Sep 2010

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Ilias Magoulas & Francesco A. Evangelista. (2023) Unitary Coupled Cluster: Seizing the Quantum Moment. The Journal of Physical Chemistry A 127:31, pages 6567-6576.
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Ilias Magoulas, Karthik Gururangan, Piotr Piecuch, J. Emiliano Deustua & Jun Shen. (2021) Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?. Journal of Chemical Theory and Computation 17:7, pages 4006-4027.
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Giovanni Macetti, Erna K. Wieduwilt, Xavier Assfeld & Alessandro Genoni. (2020) Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods. Journal of Chemical Theory and Computation 16:6, pages 3578-3596.
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Tibor Győri & Gábor Czakó. (2019) Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System . Journal of Chemical Theory and Computation 16:1, pages 51-66.
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Kaining Duanmu, Orlando Roberto-Neto, Francisco B. C. Machado, Jared A. Hansen, Jun Shen, Piotr Piecuch & Donald G. Truhlar. (2016) Geometries, Binding Energies, Ionization Potentials, and Electron Affinities of Metal Clusters: Mg n 0, ± 1 , n = 1–7 . The Journal of Physical Chemistry C 120:24, pages 13275-13286.
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Sven Binder, Joachim Langhammer, Angelo Calci & Robert Roth. (2014) Ab initio path to heavy nuclei. Physics Letters B 736, pages 119-123.
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V. Somà, A. Cipollone, C. Barbieri, P. Navrátil & T. Duguet. (2014) Chiral two- and three-nucleon forces along medium-mass isotope chains. Physical Review C 89:6.
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Luís P. Viegas & António J. C. Varandas. (2013) Coupled‐cluster reaction barriers of : An application of the coupled‐cluster//Kohn–Sham density functional theory model chemistry. Journal of Computational Chemistry 35:7, pages 507-517.
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Sven Binder, Piotr Piecuch, Angelo Calci, Joachim Langhammer, Petr Navrátil & Robert Roth. (2013) Extension of coupled-cluster theory with a noniterative treatment of connected triply excited clusters to three-body Hamiltonians. Physical Review C 88:5.
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Jun Shen & Piotr Piecuch. (2012) Merging Active-Space and Renormalized Coupled-Cluster Methods via the CC( P ; Q ) Formalism, with Benchmark Calculations for Singlet–Triplet Gaps in Biradical Systems . Journal of Chemical Theory and Computation 8:12, pages 4968-4988.
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Jun Shen & Piotr Piecuch. (2012) Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods. Chemical Physics 401, pages 180-202.
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Uttam Sinha Mahapatra & Sudip Chattopadhyay. (2012) Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes. Journal of Computational Chemistry 33:14, pages 1285-1303.
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Uğur Bozkaya & Henry F. SchaeferIIIIII. (2012) Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)Λ: Preliminary application. The Journal of Chemical Physics 136:20.
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Matthias Hanauer & Andreas Köhn. (2012) Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory. The Journal of Chemical Physics 136:20.
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Luís P. Viegas & António J. C. Varandas. (2012) A detailed test study of barrier heights for the HO2 + H2O + O3 reaction with various forms of multireference perturbation theory. The Journal of Chemical Physics 136:11.
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