Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

Kristine Pierloot; Quan Manh Phung; Alex Domingo

doi:10.1021/acs.jctc.6b01005

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b01005 ◽

2017 ◽

Vol 13 (2) ◽

pp. 537-553 ◽

Cited By ~ 68

Author(s):

Kristine Pierloot ◽

Quan Manh Phung ◽

Alex Domingo

Keyword(s):

Perturbation Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Spin State ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

Journal of Chemical Theory and Computation ◽

10.1021/ct200597h ◽

2011 ◽

Vol 7 (12) ◽

pp. 3961-3977 ◽

Cited By ~ 92

Author(s):

Steven Vancoillie ◽

Hailiang Zhao ◽

Van Tan Tran ◽

Marc F. A. Hendrickx ◽

Kristine Pierloot

Keyword(s):

Perturbation Theory ◽

Transition Metal ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Active Space ◽

Second Order Perturbation Theory

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Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

Journal of Chemical Theory and Computation ◽

10.1021/ct700263h ◽

2008 ◽

Vol 4 (5) ◽

pp. 694-702 ◽

Cited By ~ 269

Author(s):

Francesco Aquilante ◽

Per-Åke Malmqvist ◽

Thomas Bondo Pedersen ◽

Abhik Ghosh ◽

Björn Olof Roos

Keyword(s):

Perturbation Theory ◽

Spin State ◽

Cholesky Decomposition ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Statistics of Smoothed Cosmic Fields in Perturbation Theory. I. Formulation and Useful Formulae in Second‐Order Perturbation Theory

The Astrophysical Journal ◽

10.1086/345521 ◽

2003 ◽

Vol 584 (1) ◽

pp. 1-33 ◽

Cited By ~ 93

Author(s):

Takahiko Matsubara

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Second-Order Perturbation Theory

Nuclear Science and Engineering ◽

10.13182/nse79-a19658 ◽

1979 ◽

Vol 70 (2) ◽

pp. 215-215

Author(s):

K. W. Burn

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Second-order perturbation theory for scattering from heterogeneous rough surfaces

Journal of the Optical Society of America A ◽

10.1364/josaa.21.001251 ◽

2004 ◽

Vol 21 (7) ◽

pp. 1251 ◽

Cited By ~ 14

Author(s):

Charles-Antoine Guérin ◽

Anne Sentenac

Keyword(s):

Perturbation Theory ◽

Rough Surfaces ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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Effect of the nonlocal exchange on the performance of the orbital-dependent correlation functionals from second-order perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.2978171 ◽

2008 ◽

Vol 129 (12) ◽

pp. 124109 ◽

Cited By ~ 15

Author(s):

Igor V. Schweigert ◽

Rodney J. Bartlett

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Dependent Correlation ◽

Second Order Perturbation Theory

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Second Order Perturbation Theory for a Superconducting Double Quantum Dot

Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2019) ◽

10.7566/jpscp.30.011002 ◽

2020 ◽

Cited By ~ 1

Author(s):

Vladislav Pokorný ◽

Martin Žonda ◽

Georgios Loukeris ◽

Tomáš Novotný

Keyword(s):

Perturbation Theory ◽

Quantum Dot ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Double Quantum ◽

Double Quantum Dot ◽

Second Order Perturbation Theory

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Second‐Order Perturbation Theory in Atomic and Molecular Quantum Mechanics (Application to the Electric Dipole and Quadrupole Polarizabilities and Shielding Factors of the Beryllium Atom)

The Journal of Chemical Physics ◽

10.1063/1.1725349 ◽

1964 ◽

Vol 40 (6) ◽

pp. 1478-1485 ◽

Cited By ~ 41

Author(s):

Hugh P. Kelly ◽

Howard S. Taylor

Keyword(s):

Perturbation Theory ◽

Quantum Mechanics ◽

Electric Dipole ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Molecular Quantum Mechanics ◽

Second Order Perturbation Theory

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The role of atomic excited states of Au on N2O capture and activation: A multireference second-order perturbation theory study

The Journal of Chemical Physics ◽

10.1063/1.3521269 ◽

2010 ◽

Vol 133 (24) ◽

pp. 244306 ◽

Cited By ~ 4

Author(s):

Oscar Olvera-Neria ◽

Virineya Bertin ◽

Enrique Poulain

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

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The reduced model space method in multireference second-order perturbation theory

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01092-6 ◽

1998 ◽

Vol 296 (5-6) ◽

pp. 435-444 ◽

Cited By ~ 27

Author(s):

Viktor N. Staroverov ◽

Ernest R. Davidson

Keyword(s):

Perturbation Theory ◽

Model Space ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Reduced Model ◽

Space Method ◽

Second Order Perturbation Theory

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