Analytical energy gradients for second-order multireference perturbation theory using density fitting

Werner Győrffy; Toru Shiozaki; Gerald Knizia; Hans-Joachim Werner

doi:10.1063/1.4793737

Analytical energy gradients for second-order multireference perturbation theory using density fitting

The Journal of Chemical Physics ◽

10.1063/1.4793737 ◽

2013 ◽

Vol 138 (10) ◽

pp. 104104 ◽

Cited By ~ 61

Author(s):

Werner Győrffy ◽

Toru Shiozaki ◽

Gerald Knizia ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Multireference Perturbation Theory ◽

Density Fitting

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Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach

The Journal of Physical Chemistry A ◽

10.1021/jp810910n ◽

2009 ◽

Vol 113 (20) ◽

pp. 5972-5984 ◽

Cited By ~ 12

Author(s):

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra ◽

Rajat K. Chaudhuri

Keyword(s):

Perturbation Theory ◽

Oxygen Molecule ◽

Second Order ◽

Multireference Perturbation Theory ◽

Specific Approach

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Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1579467 ◽

2003 ◽

Vol 119 (2) ◽

pp. 651-660 ◽

Cited By ~ 22

Author(s):

Timothy J. Dudley ◽

Yuriy G. Khait ◽

Mark R. Hoffmann

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Multireference Perturbation Theory ◽

Van Vleck

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ANALYTIC ENERGY GRADIENTS FOR SECOND-ORDER MULTIREFERENCE PERTURBATION THEORY

Recent Advances in Multireference Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812812186_0005 ◽

1999 ◽

pp. 131-160 ◽

Cited By ~ 6

Author(s):

HARUYUKI NAKANO ◽

NORIO OTSUKA ◽

KIMIHIKO HIRAO

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Multireference Perturbation Theory

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Analytical energy gradients for local second-order Møller–Plesset perturbation theory using density fitting approximations

The Journal of Chemical Physics ◽

10.1063/1.1760747 ◽

2004 ◽

Vol 121 (2) ◽

pp. 737-750 ◽

Cited By ~ 185

Author(s):

Martin Schütz ◽

Hans-Joachim Werner ◽

Roland Lindh ◽

Frederick R. Manby

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Application of a “charge-averaged” second order multireference perturbation theory strategy to the study of a model Mixed-Valence compound

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.042 ◽

2009 ◽

Vol 896 (1-3) ◽

pp. 12-17 ◽

Cited By ~ 5

Author(s):

Mariachiara Pastore ◽

Wissam Helal ◽

Celestino Angeli ◽

Stefano Evangelisti ◽

Thierry Leininger ◽

...

Keyword(s):

Perturbation Theory ◽

Mixed Valence ◽

Second Order ◽

Multireference Perturbation Theory ◽

Mixed Valence Compound ◽

A Charge

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Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

Journal of Chemical Theory and Computation ◽

10.1021/ct500231c ◽

2014 ◽

Vol 10 (6) ◽

pp. 2371-2378 ◽

Cited By ~ 32

Author(s):

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Cholesky Decomposition ◽

Efficient Implementation ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Fitting ◽

Second Order Perturbation Theory

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Analytical energy gradients for internally contracted second-order multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1597672 ◽

2003 ◽

Vol 119 (10) ◽

pp. 5044-5057 ◽

Cited By ~ 195

Author(s):

Paolo Celani ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Multireference Perturbation Theory

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Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt

The Journal of Chemical Physics ◽

10.1063/1.3615062 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044105 ◽

Cited By ~ 15

Author(s):

J. Grant Hill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Basis Sets ◽

Density Fitting ◽

Correlation Consistent ◽

Consistent Basis ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Gas-Phase Kinetics Study of Reaction of OH Radical with CH3NHNH2 by Second-Order Multireference Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/jp3021529 ◽

2012 ◽

Vol 116 (21) ◽

pp. 5045-5056 ◽

Cited By ~ 8

Author(s):

Hongyan Sun ◽

Peng Zhang ◽

Chung K. Law

Keyword(s):

Perturbation Theory ◽

Gas Phase ◽

Second Order ◽

Oh Radical ◽

Kinetics Study ◽

Multireference Perturbation Theory ◽

Gas Phase Kinetics

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Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian

Challenges and Advances In Computational Chemistry and Physics - Radiation Induced Molecular Phenomena in Nucleic Acids ◽

10.1007/978-1-4020-8184-2_6 ◽

2008 ◽

pp. 157-177 ◽

Cited By ~ 3

Author(s):

Minori Abe ◽

Geetha Gopakmar ◽

Takahito Nakajima ◽

Kimihiko Hirao

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Multireference Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Dirac Hamiltonian ◽

Second Order Perturbation Theory

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