Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region

Péter G. Szalay; Thomas Watson; Ajith Perera; Victor F. Lotrich; Rodney J. Bartlett

doi:10.1021/jp300977a

Benchmark Studies on the Building Blocks of DNA. 1. Superiority of Coupled Cluster Methods in Describing the Excited States of Nucleobases in the Franck–Condon Region

The Journal of Physical Chemistry A ◽

10.1021/jp300977a ◽

2012 ◽

Vol 116 (25) ◽

pp. 6702-6710 ◽

Cited By ~ 76

Author(s):

Péter G. Szalay ◽

Thomas Watson ◽

Ajith Perera ◽

Victor F. Lotrich ◽

Rodney J. Bartlett

Keyword(s):

Excited States ◽

Building Blocks ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Franck Condon

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text