Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01160 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1642-1651 ◽

Author(s):

Junzi Liu ◽

Devin Matthews ◽

Sonia Coriani ◽

Lan Cheng

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Ionization Energies ◽

Coupled Cluster Methods ◽

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 ◽

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 ◽

Author(s):

Leszek Meissner ◽

Rodney J. Bartlett

Keyword(s):

Excitation Energy ◽

Equation Of Motion ◽

Coupled Cluster ◽

Energy Calculations ◽

Coupled Cluster Methods ◽

Cluster Methods

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The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt

The Journal of Chemical Physics ◽

10.1063/1.1378323 ◽

2001 ◽

Vol 115 (2) ◽

pp. 643-651 ◽

Author(s):

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Electronic States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Excited Electronic States ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

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Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods

The Journal of Chemical Physics ◽

10.1063/1.2409289 ◽

2006 ◽

Vol 125 (23) ◽

pp. 234107 ◽

Author(s):

Jeffrey R. Gour ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Computer Implementation ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

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Doubly electron-attached and doubly ionised equation-of-motion coupled-cluster methods with full and active-space treatments of 4-particle–2-hole and 4-hole–2-particle excitations: the role of orbital choices

Molecular Physics ◽

10.1080/00268976.2014.886397 ◽

2014 ◽

Vol 112 (5-6) ◽

pp. 868-885 ◽

Author(s):

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

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Higher-order equation-of-motion coupled-cluster methods for electron attachment

The Journal of Chemical Physics ◽

10.1063/1.2715575 ◽

2007 ◽

Vol 126 (13) ◽

pp. 134112 ◽

Author(s):

Muneaki Kamiya ◽

So Hirata

Keyword(s):

Electron Attachment ◽

Equation Of Motion ◽

Higher Order ◽

Order Equation ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Higher Order Equation

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Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00568 ◽

2019 ◽

Vol 15 (9) ◽

pp. 4945-4955 ◽

Author(s):

Xuechen Zheng ◽

Lan Cheng

Keyword(s):

Coupled Cluster ◽

Ionization Energies ◽

Coupled Cluster Methods ◽

Cluster Methods

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Double electron-attachment equation-of-motion coupled-cluster methods with up to 4-particle–2-hole excitations: improved implementation and application to singlet–triplet gaps in ortho-, meta-, and para-benzyne isomers

Molecular Physics ◽

10.1080/00268976.2021.1966534 ◽

2021 ◽

pp. e1966534 ◽

Author(s):

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Electron Attachment ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Double Electron ◽

Cluster Methods

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Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods

Chemical Physics Letters ◽

10.1016/j.cplett.2009.01.073 ◽

2009 ◽

Vol 470 (4-6) ◽

pp. 353-357 ◽

Author(s):

N. Govind ◽

P.V. Sushko ◽

W.P. Hess ◽

M. Valiev ◽

K. Kowalski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Equation Of Motion ◽

Potassium Bromide ◽

Time Dependent ◽

Coupled Cluster ◽

Functional Theory ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Dependent Density

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Economical Doubly Electron-Attached Equation-of-Motion Coupled-Cluster Methods with an Active-Space Treatment of Three-Particle–One-Hole and Four-Particle–Two-Hole Excitations

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b11393 ◽

2017 ◽

Vol 121 (18) ◽

pp. 3469-3485 ◽

Author(s):

Adeayo O. Ajala ◽

Jun Shen ◽

Piotr Piecuch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods

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