When does the non-variational nature of second-order Møller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br

Shane P. McCarthy; Ajit J. Thakkar

doi:10.1063/1.3679969

When does the non-variational nature of second-order Møller-Plesset energies manifest itself? All-electron correlation energies for open-shell atoms from K to Br

The Journal of Chemical Physics ◽

10.1063/1.3679969 ◽

2012 ◽

Vol 136 (5) ◽

pp. 054107 ◽

Cited By ~ 8

Author(s):

Shane P. McCarthy ◽

Ajit J. Thakkar

Keyword(s):

Electron Correlation ◽

Open Shell ◽

Second Order ◽

Moller Plesset

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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 ◽

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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Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1008-7 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 411-417 ◽

Cited By ~ 22

Author(s):

Takeshi Yoshikawa ◽

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Open Shell ◽

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Perturbation Calculation ◽

Systems Implementation ◽

Moller Plesset

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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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A local second-order Møller–Plesset method with localized orbitals: A parallelized efficient electron correlation method

The Journal of Chemical Physics ◽

10.1063/1.1650304 ◽

2004 ◽

Vol 120 (14) ◽

pp. 6375-6380 ◽

Cited By ~ 21

Author(s):

Yoshihide Nakao ◽

Kimihiko Hirao

Keyword(s):

Electron Correlation ◽

Correlation Method ◽

Second Order ◽

Localized Orbitals ◽

Moller Plesset

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Dynamic electron-correlation energy in the natural-orbital-functional second-order-Møller-Plesset method from the orbital-invariant perturbation theory

Physical Review A ◽

10.1103/physreva.98.022504 ◽

2018 ◽

Vol 98 (2) ◽

Cited By ~ 11

Author(s):

Mario Piris

Keyword(s):

Perturbation Theory ◽

Electron Correlation ◽

Correlation Energy ◽

Second Order ◽

Natural Orbital ◽

Electron Correlation Energy ◽

Moller Plesset ◽

Invariant Perturbation Theory

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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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