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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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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An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

The Journal of Chemical Physics ◽

10.1063/1.3674992 ◽

2012 ◽

Vol 136 (2) ◽

pp. 024103 ◽

Author(s):

R. Julian Azar ◽

Martin Head-Gordon

Keyword(s):

Molecular Orbital ◽

Intermolecular Interactions ◽

Decomposition Analysis ◽

Coupled Cluster ◽

Energy Decomposition Analysis ◽

Energy Decomposition

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London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01309a ◽

2019 ◽

Vol 21 (22) ◽

pp. 11569-11577 ◽

Author(s):

Qing Lu ◽

Frank Neese ◽

Giovanni Bistoni

Keyword(s):

Coupled Cluster ◽

Local Energy ◽

Energy Decomposition ◽

Dispersion Effects ◽

London Dispersion

The coupled-cluster-based local energy decomposition (LED) analysis is used to elucidate the nature of the TM–alkane interaction in alkane σ-complexes.

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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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Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory

International Journal of Quantum Chemistry ◽

10.1002/qua.26339 ◽

2020 ◽

Vol 121 (3) ◽

Author(s):

Ahmet Altun ◽

Róbert Izsák ◽

Giovanni Bistoni

Keyword(s):

Perturbation Theory ◽

Coupled Cluster ◽

Local Energy ◽

Interaction Energies ◽

Energy Decomposition ◽

Cluster Interaction

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Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01145 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1616-1632 ◽

Author(s):

Ahmet Altun ◽

Masaaki Saitow ◽

Frank Neese ◽

Giovanni Bistoni

Keyword(s):

Coupled Cluster ◽

Local Energy ◽

Natural Orbital ◽

Energy Decomposition ◽

Molecular Systems ◽

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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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Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods

Physical Chemistry Chemical Physics ◽

10.1039/b608623c ◽

2006 ◽

Vol 8 (35) ◽

pp. 4072 ◽

Author(s):

J. Grant Hill ◽

James A. Platts ◽

Hans-Joachim Werner

Keyword(s):

Intermolecular Interactions ◽

Electron Correlation ◽

Coupled Cluster ◽

Local Electron ◽

Correlation Methods ◽

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