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 ◽

10.1021/acs.jctc.0c01129 ◽

2021 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00799 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4871-4896 ◽

Author(s):

Qianli Ma ◽

Max Schwilk ◽

Christoph Köppl ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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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 ◽

10.1021/acs.jctc.0c00192 ◽

2020 ◽

Vol 16 (5) ◽

pp. 3135-3151 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Coupled Cluster Methods ◽

Cluster Methods

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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 ◽

10.1021/acs.jctc.7b01141 ◽

2017 ◽

Vol 14 (1) ◽

pp. 198-215 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01099 ◽

2018 ◽

Vol 14 (12) ◽

pp. 6750-6750 ◽

Author(s):

Qianli Ma ◽

Max Schwilk ◽

Christoph Köppl ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00554 ◽

2017 ◽

Vol 13 (8) ◽

pp. 3650-3675 ◽

Author(s):

Max Schwilk ◽

Qianli Ma ◽

Christoph Köppl ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods

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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 ◽

10.1021/acs.jctc.8b01012 ◽

2018 ◽

Vol 15 (2) ◽

pp. 987-1005 ◽

Author(s):

Christine Krause ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Electron Correlation ◽

Second Order ◽

Natural Orbitals ◽

Correlation Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00915 ◽

2018 ◽

Vol 15 (1) ◽

pp. 215-228 ◽

Author(s):

Ahmet Altun ◽

Frank Neese ◽

Giovanni Bistoni

Keyword(s):

Intermolecular Interactions ◽

Electron Correlation ◽

Coupled Cluster ◽

Local Energy ◽

Energy Decomposition ◽

Natural Orbitals

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Explicitly Correlated Local Electron Correlation Methods

Fragmentation ◽

10.1002/9781119129271.ch1 ◽

2017 ◽

pp. 1-79 ◽

Author(s):

Hans-Joachim Werner ◽

Christoph Köppl ◽

Qianli Ma ◽

Max Schwilk

Keyword(s):

Electron Correlation ◽

Local Electron ◽

Correlation Methods ◽

Explicitly Correlated

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SparseMaps—A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals

The Journal of Chemical Physics ◽

10.1063/1.4979993 ◽

2017 ◽

Vol 146 (17) ◽

pp. 174108 ◽

Author(s):

Fabijan Pavošević ◽

Chong Peng ◽

Peter Pinski ◽

Christoph Riplinger ◽

Frank Neese ◽

...

Keyword(s):

Electronic Structure ◽

Cluster Method ◽

Coupled Cluster ◽

Linear Scaling ◽

Coupled Cluster Method ◽

Natural Orbitals ◽

Electronic Structure Methods ◽

Explicitly Correlated

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Explicitly correlated local coupled-cluster methods using pair natural orbitals

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1371 ◽

2018 ◽

Vol 8 (6) ◽

pp. e1371 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Coupled Cluster ◽

Natural Orbitals ◽

Coupled Cluster Methods ◽

Explicitly Correlated ◽

Cluster Methods

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