Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques

Zoltán Rolik; Mihály Kállay

doi:10.1063/1.3569829

Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques

The Journal of Chemical Physics ◽

10.1063/1.3569829 ◽

2011 ◽

Vol 134 (12) ◽

pp. 124111 ◽

Cited By ~ 21

Author(s):

Zoltán Rolik ◽

Mihály Kállay

Keyword(s):

Cost Reduction ◽

High Order ◽

Coupled Cluster ◽

Transformation Techniques ◽

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 ◽

Cited By ~ 60

Author(s):

Piotr Piecuch

Keyword(s):

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 ◽

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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Novel strategy to implement active-space coupled-cluster methods

The Journal of Chemical Physics ◽

10.1063/1.5004971 ◽

2018 ◽

Vol 148 (12) ◽

pp. 124108

Author(s):

Zoltán Rolik ◽

Mihály Kállay

Keyword(s):

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Novel Strategy ◽

Cluster Methods

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Hybrid coupled cluster methods: Combining active space coupled cluster methods with coupled cluster singles, doubles, and perturbative triples

The Journal of Chemical Physics ◽

10.1063/1.4716185 ◽

2012 ◽

Vol 136 (19) ◽

pp. 194105 ◽

Cited By ~ 6

Author(s):

Zhuangfei Kou ◽

Jun Shen ◽

Enhua Xu ◽

Shuhua Li

Keyword(s):

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 ◽

Cited By ~ 205

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 ◽

Space Equation

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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 ◽

Cited By ~ 78

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 ◽

Cited By ~ 14

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 ◽

Cited By ~ 4

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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Basis set convergence of high-order coupled cluster methods up to CCSDTQ567 for a highly multireference molecule

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136810 ◽

2019 ◽

Vol 737 ◽

pp. 136810 ◽

Cited By ~ 3

Author(s):

Amir Karton

Keyword(s):

High Order ◽

Basis Set ◽

Coupled Cluster ◽

Set Convergence ◽

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 ◽

Cited By ~ 27

Author(s):

Peng-Dong Fan ◽

Muneaki Kamiya ◽

So Hirata

Keyword(s):

Equation Of Motion ◽

Coupled Cluster ◽

Active Space ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Space Equation

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