Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller–Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2

Christine Krause; Hans-Joachim Werner

doi:10.1021/acs.jctc.8b01012

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 ◽

Cited By ~ 6

Author(s):

Christine Krause ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Electron Correlation ◽

Open Shell ◽

Second Order ◽

Natural Orbitals ◽

Local Spin ◽

Correlation Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory

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

The Journal of Chemical Physics ◽

10.1063/1.3624370 ◽

2011 ◽

Vol 135 (7) ◽

pp. 074107 ◽

Cited By ~ 72

Author(s):

David P. Tew ◽

Benjamin Helmich ◽

Christof Hättig

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Natural Orbitals ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Assessment of Multicoefficient Correlation Methods, Second-Order Møller−Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n(n= 1−5) and OH-(H2O)n(n= 1−4)

The Journal of Physical Chemistry B ◽

10.1021/jp075823q ◽

2008 ◽

Vol 112 (8) ◽

pp. 2372-2381 ◽

Cited By ~ 22

Author(s):

Erin E. Dahlke ◽

Michelle A. Orthmeyer ◽

Donald G. Truhlar

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Functional Theory ◽

Correlation Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller–Plesset perturbation theory natural orbitals

The Journal of Chemical Physics ◽

10.1063/1.3479400 ◽

2010 ◽

Vol 133 (10) ◽

pp. 104107 ◽

Cited By ~ 75

Author(s):

Edward G. Hohenstein ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Natural Orbitals ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second-order Møller-Plesset perturbation theory for molecular Dirac-Hartree-Fock wavefunctions. Theory for up to two open-shell electrons

Chemical Physics Letters ◽

10.1016/0009-2614(94)00488-9 ◽

1994 ◽

Vol 224 (1-2) ◽

pp. 186-194 ◽

Cited By ~ 48

Author(s):

Kenneth G. Dyall

Keyword(s):

Perturbation Theory ◽

Open Shell ◽

Second Order ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second-order Møller–Plesset perturbation theory without basis set superposition error. II. Open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.1650306 ◽

2004 ◽

Vol 120 (13) ◽

pp. 5882-5889 ◽

Cited By ~ 12

Author(s):

P. Salvador ◽

I. Mayer

Keyword(s):

Perturbation Theory ◽

Open Shell ◽

Second Order ◽

Basis Set ◽

Basis Set Superposition Error ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1321295 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9443-9455 ◽

Cited By ~ 168

Author(s):

Georg Hetzer ◽

Martin Schütz ◽

Hermann Stoll ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Linear Scaling ◽

Local Correlation ◽

Correlation Methods ◽

Local Correlation Methods ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Coulomb Operator ◽

Low Order

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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 ◽

10.1021/acs.jctc.8b00731 ◽

2018 ◽

Vol 14 (10) ◽

pp. 5203-5219 ◽

Cited By ~ 33

Author(s):

Joonho Lee ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Electron Correlation ◽

Second Order ◽

Orbital Energy ◽

Correlation Model ◽

Moller Plesset ◽

Energy Dependent ◽

Fifth Order ◽

Plesset Perturbation Theory

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Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order Møller-Plesset perturbation theory

Journal of Computational Chemistry ◽

10.1002/jcc.21261 ◽

2009 ◽

Vol 30 (15) ◽

pp. 2550-2566 ◽

Cited By ~ 11

Author(s):

Terutaka Yoshizawa ◽

Masahiko Hada

Keyword(s):

Perturbation Theory ◽

Electron Correlation ◽

Second Order ◽

Correlation Effects ◽

Electron Correlation Effects ◽

Moller Plesset ◽

Plesset Perturbation Theory

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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 ◽

Open Shell ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/5.0033411 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044101

Author(s):

L. Urban ◽

T. H. Thompson ◽

C. Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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