Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller–Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization

Emine Soydaş; Uğur Bozkaya

doi:10.1021/ct4008124

Accurate Open-Shell Noncovalent Interaction Energies from the Orbital-Optimized Møller–Plesset Perturbation Theory: Achieving CCSD Quality at the MP2 Level by Orbital Optimization

Journal of Chemical Theory and Computation ◽

10.1021/ct4008124 ◽

2013 ◽

Vol 9 (11) ◽

pp. 4679-4683 ◽

Cited By ~ 19

Author(s):

Emine Soydaş ◽

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Open Shell ◽

Noncovalent Interaction ◽

Interaction Energies ◽

Orbital Optimization ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.3631129 ◽

2011 ◽

Vol 135 (10) ◽

pp. 104103 ◽

Cited By ~ 73

Author(s):

Uğur Bozkaya ◽

Justin M. Turney ◽

Yukio Yamaguchi ◽

Henry F. Schaefer ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Coupled Cluster ◽

Orbital Optimization ◽

Moller Plesset ◽

Convergent Algorithm ◽

Plesset Perturbation Theory

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Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory

Journal of Computational Chemistry ◽

10.1002/jcc.20898 ◽

2008 ◽

Vol 29 (8) ◽

pp. 1344-1352 ◽

Cited By ~ 26

Author(s):

József Csontos ◽

Nicholas Y. Palermo ◽

Richard F. Murphy ◽

Sándor Lovas

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Interaction Energies ◽

Polar Interaction ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Optimized spin-component scaled second-order Møller-Plesset perturbation theory for intermolecular interaction energies

Molecular Physics ◽

10.1080/00268970701283781 ◽

2007 ◽

Vol 105 (8) ◽

pp. 1073-1083 ◽

Cited By ~ 195

Author(s):

Robert A. Distasio JR. ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Intermolecular Interaction ◽

Second Order ◽

Spin Component ◽

Interaction Energies ◽

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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Multireference Møller—Plesset perturbation theory for high-spin open-shell systems

Chemical Physics Letters ◽

10.1016/0009-2614(92)85710-r ◽

1992 ◽

Vol 196 (5) ◽

pp. 397-403 ◽

Cited By ~ 265

Author(s):

K. Hirao

Keyword(s):

Perturbation Theory ◽

High Spin ◽

Open Shell ◽

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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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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Ab initio calculation of excited state energies using basis set optimization and open-shell Møller-Plesset perturbation theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)01038-x ◽

1996 ◽

Vol 262 (1-2) ◽

pp. 59-65 ◽

Cited By ~ 12

Author(s):

V.N. Glushkov ◽

A.Ya. Tsaune

Keyword(s):

Perturbation Theory ◽

Excited State ◽

Ab Initio ◽

Ab Initio Calculation ◽

Open Shell ◽

Set Optimization ◽

Basis Set ◽

Moller Plesset ◽

Basis Set Optimization ◽

Plesset Perturbation Theory

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On the Boys Bernardi–method to correct interaction energies calculated using Møller-Plesset perturbation theory

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39900000185 ◽

1990 ◽

pp. 185-186 ◽

Cited By ~ 12

Author(s):

David B. Cook ◽

Tomás L. Sordo ◽

José A. Sordo

Keyword(s):

Perturbation Theory ◽

Interaction Energies ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Open-shell Møller–Plesset perturbation theory based on the asymptotic method of obtaining SCF orbitals

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00142-0 ◽

1998 ◽

Vol 287 (1-2) ◽

pp. 189-194 ◽

Cited By ~ 23

Author(s):

V.N. Glushkov

Keyword(s):

Perturbation Theory ◽

Asymptotic Method ◽

Open Shell ◽

Moller Plesset ◽

Plesset Perturbation Theory

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