Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches

International Journal of Quantum Chemistry ◽

10.1002/qua.21112 ◽

2006 ◽

Vol 106 (14) ◽

pp. 2854-2874 ◽

Author(s):

Jeffrey R. Gour ◽

Piotr Piecuch ◽

Marta Włoch

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

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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Active-Space Equation-of-Motion Coupled-Cluster Methods through Quadruples for Excited, Ionized, and Electron-Attached States

Journal of Chemical Theory and Computation ◽

10.1021/ct600270c ◽

2007 ◽

Vol 3 (3) ◽

pp. 1036-1046 ◽

Author(s):

Peng-Dong Fan ◽

Muneaki Kamiya ◽

So Hirata

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

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

The Journal of Chemical Physics ◽

10.1063/1.1318757 ◽

2000 ◽

Vol 113 (19) ◽

pp. 8490-8502 ◽

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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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 ◽

Author(s):

Jeffrey R. Gour ◽

Piotr Piecuch ◽

Marta Włoch

Keyword(s):

Excited States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

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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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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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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Active-space coupled-cluster methods

Molecular Physics ◽

10.1080/00268976.2010.522608 ◽

2010 ◽

Vol 108 (21-23) ◽

pp. 2987-3015 ◽

Author(s):

Piotr Piecuch

Keyword(s):

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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