Analytic energy derivatives for coupled-cluster methods describing excited states: General formulas and comparison of computational costs

P�ter G. Szalay

doi:10.1002/qua.560550210

Analytic energy derivatives for coupled-cluster methods describing excited states: General formulas and comparison of computational costs

International Journal of Quantum Chemistry ◽

10.1002/qua.560550210 ◽

1995 ◽

Vol 55 (2) ◽

pp. 151-163 ◽

Cited By ~ 95

Author(s):

P�ter G. Szalay

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Energy Derivatives ◽

Computational Costs ◽

Coupled Cluster Methods ◽

Analytic Energy Derivatives ◽

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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Structure and spectra of the thioketenyl (HCCS) radical in its ground and first excited states obtained by ab initio coupled‐cluster methods

The Journal of Chemical Physics ◽

10.1063/1.472157 ◽

1996 ◽

Vol 105 (7) ◽

pp. 2735-2743 ◽

Cited By ~ 21

Author(s):

Péter G. Szalay

Keyword(s):

Ab Initio ◽

Excited States ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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Brueckner-type reference determinants in applications of coupled cluster methods to excited states

Molecular Physics ◽

10.1080/00268970110105451 ◽

2002 ◽

Vol 100 (11) ◽

pp. 1741-1754 ◽

Cited By ~ 4

Author(s):

KAROL JANKOWSKI ◽

KRZYSZTOF RUBINIEC

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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Benchmarking coupled cluster methods on singlet excited states of nucleobases

Journal of Molecular Modeling ◽

10.1007/s00894-014-2503-2 ◽

2014 ◽

Vol 20 (11) ◽

Cited By ~ 17

Author(s):

Dániel Kánnár ◽

Péter G. Szalay

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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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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Applicability of single-reference coupled-cluster methods to excited states. A model study

Chemical Physics Letters ◽

10.1016/0009-2614(94)00391-2 ◽

1994 ◽

Vol 222 (6) ◽

pp. 608-614 ◽

Cited By ~ 11

Author(s):

J. Jankowski ◽

K. Kowalski ◽

P. Jankowski

Keyword(s):

Excited States ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Model Study ◽

Cluster Methods

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Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3

Journal of Chemical Theory and Computation ◽

10.1021/ct800256j ◽

2009 ◽

Vol 5 (3) ◽

pp. 555-564 ◽

Cited By ~ 93

Author(s):

Stephan P. A. Sauer ◽

Marko Schreiber ◽

Mario R. Silva-Junior ◽

Walter Thiel

Keyword(s):

Excited States ◽

Linear Response ◽

Coupled Cluster ◽

Electronically Excited States ◽

Coupled Cluster Methods ◽

Electronically Excited ◽

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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General-model-space state-universal coupled-cluster methods for excited states: Diagonal noniterative triple corrections

The Journal of Chemical Physics ◽

10.1063/1.2151893 ◽

2006 ◽

Vol 124 (3) ◽

pp. 034112 ◽

Cited By ~ 56

Author(s):

Xiangzhu Li ◽

Josef Paldus

Keyword(s):

Excited States ◽

General Model ◽

Model Space ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Space State ◽

Cluster Methods

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Can coupled-cluster methods be used to describe excited states of the building blocks of DNA?

International Journal of Quantum Chemistry ◽

10.1002/qua.24392 ◽

2013 ◽

Vol 113 (14) ◽

pp. 1821-1827 ◽

Cited By ~ 8

Author(s):

Péter G. Szalay

Keyword(s):

Excited States ◽

Building Blocks ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods

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