Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions

Luke W. Bertels; Joonho Lee; Martin Head-Gordon

doi:10.1021/acs.jpclett.9b01641

Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b01641 ◽

2019 ◽

Vol 10 (15) ◽

pp. 4170-4176 ◽

Cited By ~ 5

Author(s):

Luke W. Bertels ◽

Joonho Lee ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Intermolecular Interactions ◽

Third Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4732310 ◽

2012 ◽

Vol 137 (4) ◽

pp. 044103 ◽

Cited By ~ 142

Author(s):

Edward G. Hohenstein ◽

Robert M. Parrish ◽

Todd J. Martínez

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Erratum: Multipartitioning Møller-Plesset perturbation theory: Size-extensivity at third order and symmetry conservation

International Journal of Quantum Chemistry ◽

10.1002/qua.22677 ◽

2010 ◽

Vol 111 (14) ◽

pp. 3992-3992

Author(s):

Zoltán Rolik ◽

Ágnes Szabados

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Size Extensivity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Multipartitioning Møller-Plesset perturbation theory: Size-extensivity at third order and symmetry conservation

International Journal of Quantum Chemistry ◽

10.1002/qua.22059 ◽

2009 ◽

Vol 109 (11) ◽

pp. 2554-2563 ◽

Cited By ~ 5

Author(s):

Zoltán Rolik ◽

Ágnes Szabados

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Size Extensivity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Molecular Physics ◽

10.1080/00268976.2013.869363 ◽

2014 ◽

Vol 112 (5-6) ◽

pp. 836-843 ◽

Cited By ~ 9

Author(s):

Matthew Goldey ◽

Robert A. DiStasio, ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Shared Memory ◽

Intermolecular Interactions ◽

Second Order ◽

Large Molecules ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Systematically Improvable Tensor Hypercontraction: Interpolative Separable Density-Fitting for Molecules Applied to Exact Exchange, Second- and Third-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00820 ◽

2019 ◽

Vol 16 (1) ◽

pp. 243-263 ◽

Cited By ~ 8

Author(s):

Joonho Lee ◽

Lin Lin ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Exact Exchange ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems

The Journal of Chemical Physics ◽

10.1063/1.3665134 ◽

2011 ◽

Vol 135 (22) ◽

pp. 224103 ◽

Cited By ~ 44

Author(s):

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Symmetry Breaking ◽

Spin Component ◽

Third Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Assessment of Orbital-Optimized Third-Order Møller–Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics

Journal of Chemical Theory and Computation ◽

10.1021/ct301078q ◽

2013 ◽

Vol 9 (3) ◽

pp. 1452-1460 ◽

Cited By ~ 25

Author(s):

Emine Soydaş ◽

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Spin Component ◽

Third Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion

Journal of Chemical Theory and Computation ◽

10.1021/ct5002329 ◽

2014 ◽

Vol 10 (5) ◽

pp. 2054-2063 ◽

Cited By ~ 11

Author(s):

Yuanhang Huang ◽

Matthew Goldey ◽

Martin Head-Gordon ◽

Gregory J. O. Beran

Keyword(s):

Perturbation Theory ◽

Intermolecular Interactions ◽

High Accuracy ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Local explicitly correlated second- and third-order Møller–Plesset perturbation theory with pair natural orbitals

The Journal of Chemical Physics ◽

10.1063/1.4719981 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204105 ◽

Cited By ~ 75

Author(s):

Christof Hättig ◽

David P. Tew ◽

Benjamin Helmich

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Natural Orbitals ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

Journal of Chemical Theory and Computation ◽

10.1021/ct3003018 ◽

2012 ◽

Vol 8 (6) ◽

pp. 1921-1928 ◽

Cited By ~ 28

Author(s):

Jonas Boström ◽

Michal Pitoňák ◽

Francesco Aquilante ◽

Pavel Neogrády ◽

Thomas Bondo Pedersen ◽

...

Keyword(s):

Perturbation Theory ◽

Intermolecular Interactions ◽

Basis Sets ◽

Coupled Cluster ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

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