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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 106, 2008 - Issue 19
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Research Article

Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals

Keith V. Lawler Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, USA; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
,
John A. Parkhill Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, USA; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
&
Martin Head-Gordon Department of Chemistry, University of California, Berkeley, Berkeley, CA 94720, USA; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USACorrespondence[email protected]
Pages 2309-2324 | Received 28 Jul 2008, Accepted 28 Aug 2008, Published online: 20 Nov 2008

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Péter R. Surján, Péter Jeszenszki & Ágnes Szabados. (2015) Role of triplet states in geminal-based perturbation theory. Molecular Physics 113:19-20, pages 2960-2963.
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John A. Parkhill & Martin Head-Gordon. (2010) A sparse framework for the derivation and implementation of fermion algebra. Molecular Physics 108:3-4, pages 513-522.
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Yair Kurzweil, Keith V. Lawler & Martin Head-Gordon. (2009) Analysis of multi-configuration density functional theory methods: theory and model application to bond-breaking. Molecular Physics 107:20, pages 2103-2110.
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Martín A Mosquera. (2023) Second response theory: a theoretical formalism for the propagation of quantum superpositions. Electronic Structure 5:4, pages 045001.
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Greta Jacobson, Juan M. Marmolejo‐Tejada & Martín A. Mosquera. (2022) Cluster Amplitudes and Their Interplay with Self‐Consistency in Density Functional Methods. ChemPhysChem 24:5.
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Paweł Tecmer & Katharina Boguslawski. (2022) Geminal-based electronic structure methods in quantum chemistry. Toward a geminal model chemistry. Physical Chemistry Chemical Physics 24:38, pages 23026-23048.
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Martín A. Mosquera. (2021) Density Functional Calculations Based on the Exponential Ansatz. The Journal of Physical Chemistry A 125:39, pages 8751-8763.
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Qianli Ma & Hans-Joachim Werner. (2021) Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12. Journal of Chemical Theory and Computation 17:2, pages 902-926.
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Qianli Ma & Hans-Joachim Werner. (2020) Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD. Journal of Chemical Theory and Computation 16:5, pages 3135-3151.
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Daniel S. Levine, Diptarka Hait, Norm M. Tubman, Susi Lehtola, K. Birgitta Whaley & Martin Head-Gordon. (2020) CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method. Journal of Chemical Theory and Computation 16:4, pages 2340-2354.
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Daniel Kats & Hans-Joachim Werner. (2019) Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2). The Journal of Chemical Physics 150:21.
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Christine Krause & Hans-Joachim Werner. (2018) Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2. Journal of Chemical Theory and Computation 15:2, pages 987-1005.
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Qianli Ma & Hans‐Joachim Werner. (2018) Explicitly correlated local coupled‐cluster methods using pair natural orbitals. WIREs Computational Molecular Science 8:6.
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Joonho Lee & Martin Head-Gordon. (2018) Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers. Journal of Chemical Theory and Computation 14:10, pages 5203-5219.
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Qianli Ma & Hans-Joachim Werner. (2017) Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals. Journal of Chemical Theory and Computation 14:1, pages 198-215.
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Qianli Ma, Max Schwilk, Christoph Köppl & Hans-Joachim Werner. (2017) Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12). Journal of Chemical Theory and Computation 13:10, pages 4871-4896.
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Hans‐Joachim Werner, Christoph Köppl, Qianli Ma & Max Schwilk. 2017. Fragmentation. Fragmentation 1 79 .
Max Schwilk, Qianli Ma, Christoph Köppl & Hans-Joachim Werner. (2017) Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD). Journal of Chemical Theory and Computation 13:8, pages 3650-3675.
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Filipe Menezes, Daniel Kats & Hans-Joachim Werner. (2016) Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). The Journal of Chemical Physics 145:12, pages 124115.
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Susi Lehtola, Martin Head-Gordon & Hannes Jónsson. (2016) Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations. Journal of Chemical Theory and Computation 12:7, pages 3195-3207.
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Hans-Joachim Werner, Gerald Knizia, Christine Krause, Max Schwilk & Mark Dornbach. (2015) Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors. Journal of Chemical Theory and Computation 11:2, pages 484-507.
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David Stück & Martin Head-Gordon. (2013) Regularized orbital-optimized second-order perturbation theory. The Journal of Chemical Physics 139:24.
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Hans-Joachim Werner & Martin Schütz. (2011) An efficient local coupled cluster method for accurate thermochemistry of large systems. The Journal of Chemical Physics 135:14.
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John A. Parkhill & Martin Head-Gordon. (2010) A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: The singles+doubles models. The Journal of Chemical Physics 133:12.
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John A. Parkhill & Martin Head-Gordon. (2010) A tractable and accurate electronic structure method for static correlations: The perfect hextuples model. The Journal of Chemical Physics 133:2.
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Keith V. Lawler, David W. Small & Martin Head-Gordon. (2010) Orbitals That Are Unrestricted in Active Pairs for Generalized Valence Bond Coupled Cluster Methods. The Journal of Physical Chemistry A 114:8, pages 2930-2938.
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Karol Kowalski & Marat Valiev. (2009) Extensive regularization of the coupled cluster methods based on the generating functional formalism: Application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH− in water. The Journal of Chemical Physics 131:23.
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Keith V. Lawler, John A. Parkhill & Martin Head-Gordon. (2009) The numerical condition of electron correlation theories when only active pairs of electrons are spin-unrestricted. The Journal of Chemical Physics 130:18.
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John A. Parkhill, Keith Lawler & Martin Head-Gordon. (2009) The perfect quadruples model for electron correlation in a valence active space. The Journal of Chemical Physics 130:8.
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