Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

Piotr Piecuch; Jeffrey R. Gour; Marta Włoch

doi:10.1002/qua.22367

Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches

International Journal of Quantum Chemistry ◽

10.1002/qua.22367 ◽

2009 ◽

Vol 109 (14) ◽

pp. 3268-3304 ◽

Cited By ~ 79

Author(s):

Piotr Piecuch ◽

Jeffrey R. Gour ◽

Marta Włoch

Keyword(s):

Excited States ◽

Open Shell ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Key Concepts ◽

Cluster Methods

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Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt

The Journal of Chemical Physics ◽

10.1063/1.2042452 ◽

2005 ◽

Vol 123 (13) ◽

pp. 134113 ◽

Cited By ~ 83

Author(s):

Jeffrey R. Gour ◽

Piotr Piecuch ◽

Marta Włoch

Keyword(s):

Excited States ◽

Open Shell ◽

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Space Equation

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Performance of multireference and equation-of-motion coupled-cluster methods for potential energy surfaces of low-lying excited states: Symmetric and asymmetric dissociation of water

The Journal of Chemical Physics ◽

10.1063/1.3451074 ◽

2010 ◽

Vol 133 (2) ◽

pp. 024102 ◽

Cited By ~ 6

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Potential Energy ◽

Excited States ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Energy Surfaces ◽

Cluster Methods

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Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00459 ◽

2015 ◽

Vol 11 (9) ◽

pp. 4146-4153 ◽

Cited By ~ 61

Author(s):

Bo Peng ◽

Patrick J. Lestrange ◽

Joshua J. Goings ◽

Marco Caricato ◽

Xiaosong Li

Keyword(s):

Excited States ◽

Absorption Spectroscopy ◽

High Energy ◽

Equation Of Motion ◽

Coupled Cluster ◽

X Ray ◽

Coupled Cluster Methods ◽

Specific Equation ◽

Cluster Methods ◽

X Ray Absorption

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Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

Annual Review of Physical Chemistry ◽

10.1146/annurev.physchem.59.032607.093602 ◽

2008 ◽

Vol 59 (1) ◽

pp. 433-462 ◽

Cited By ~ 574

Author(s):

Anna I. Krylov

Keyword(s):

Fock Space ◽

Open Shell ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Excited Species ◽

Electronically Excited ◽

Cluster Methods

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An Introduction to Equation-of-Motion and Linear-Response Coupled-Cluster Methods for Electronically Excited States of Molecules

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

10.1007/978-1-4020-8184-2_3 ◽

2008 ◽

pp. 65-92 ◽

Cited By ~ 11

Author(s):

John D. Watts

Keyword(s):

Excited States ◽

Linear Response ◽

Equation Of Motion ◽

Coupled Cluster ◽

Electronically Excited States ◽

Coupled Cluster Methods ◽

Electronically Excited ◽

Cluster Methods

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Doubly electron-attached and doubly ionized equation-of-motion coupled-cluster methods with 4-particle–2-hole and 4-hole–2-particle excitations and their active-space extensions

The Journal of Chemical Physics ◽

10.1063/1.4803883 ◽

2013 ◽

Vol 138 (19) ◽

pp. 194102 ◽

Cited By ~ 51

Author(s):

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

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Transformation of the Hamiltonian in excitation energy calculations: Comparison between Fock‐space multireference coupled‐cluster and equation‐of‐motion coupled‐cluster methods

The Journal of Chemical Physics ◽

10.1063/1.460295 ◽

1991 ◽

Vol 94 (10) ◽

pp. 6670-6676 ◽

Cited By ~ 85

Author(s):

Leszek Meissner ◽

Rodney J. Bartlett

Keyword(s):

Excitation Energy ◽

Fock Space ◽

Equation Of Motion ◽

Coupled Cluster ◽

Energy Calculations ◽

Coupled Cluster Methods ◽

Cluster Methods

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Externally corrected singles and doubles coupled cluster methods for open-shell systems

The Journal of Chemical Physics ◽

10.1063/1.474355 ◽

1997 ◽

Vol 107 (1) ◽

pp. 90-98 ◽

Cited By ~ 74

Author(s):

Xiangzhu Li ◽

G. Peris ◽

J. Planelles ◽

F. Rajadall ◽

J. Paldus

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00192 ◽

2020 ◽

Vol 16 (5) ◽

pp. 3135-3151 ◽

Cited By ~ 3

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Open Shell ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Coupled Cluster Methods ◽

Cluster Methods

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Benchmarking Coupled Cluster Methods on Valence Singlet Excited States

Journal of Chemical Theory and Computation ◽

10.1021/ct500495n ◽

2014 ◽

Vol 10 (9) ◽

pp. 3757-3765 ◽

Cited By ~ 81

Author(s):

Dániel Kánnár ◽

Péter G. Szalay

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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