Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals

Yuhki Ohtsuka; Piotr Piecuch; Jeffrey R. Gour; Masahiro Ehara; Hiroshi Nakatsuji

doi:10.1063/1.2723121

Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals

The Journal of Chemical Physics ◽

10.1063/1.2723121 ◽

2007 ◽

Vol 126 (16) ◽

pp. 164111 ◽

Cited By ~ 40

Author(s):

Yuhki Ohtsuka ◽

Piotr Piecuch ◽

Jeffrey R. Gour ◽

Masahiro Ehara ◽

Hiroshi Nakatsuji

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

High Accuracy ◽

Coupled Cluster ◽

Cluster Configuration ◽

Space Symmetry ◽

Energy Surfaces ◽

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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Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods

Molecular Physics ◽

10.1080/00268970701549397 ◽

2007 ◽

Vol 105 (19-22) ◽

pp. 2515-2525 ◽

Cited By ~ 14

Author(s):

Evgeny Epifanovsky ◽

Anna I. Krylov

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Minimum Point ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Energy Surfaces ◽

Direct Location ◽

Cluster Methods

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Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Journal of Chemical Theory and Computation ◽

10.1021/ct500154k ◽

2014 ◽

Vol 10 (8) ◽

pp. 3074-3084 ◽

Cited By ~ 103

Author(s):

Samer Gozem ◽

Federico Melaccio ◽

Alessio Valentini ◽

Michael Filatov ◽

Miquel Huix-Rotllant ◽

...

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Density Functional ◽

Equation Of Motion ◽

Conical Intersection ◽

Coupled Cluster ◽

Functional Theory ◽

Energy Surfaces

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Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

The Journal of Physical Chemistry Letters ◽

10.1021/jz501515j ◽

2014 ◽

Vol 5 (17) ◽

pp. 3078-3085 ◽

Cited By ~ 30

Author(s):

Thomas-C. Jagau ◽

Anna I. Krylov

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Potential Equation ◽

Molecular Resonances ◽

Energy Surfaces

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Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

The Journal of Chemical Physics ◽

10.1063/1.1494797 ◽

2002 ◽

Vol 117 (8) ◽

pp. 3617-3624 ◽

Cited By ~ 27

Author(s):

Michael J. McGuire ◽

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Cluster Calculations ◽

Reactive Potential ◽

Energy Surfaces ◽

Coupled Cluster Calculations

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Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF

The Journal of Chemical Physics ◽

10.1063/1.1400140 ◽

2001 ◽

Vol 115 (13) ◽

pp. 5796-5804 ◽

Cited By ~ 44

Author(s):

Piotr Piecuch ◽

Stanisław A. Kucharski ◽

Vladimir Špirko ◽

Karol Kowalski

Keyword(s):

Potential Energy ◽

Vibrational Spectrum ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Energy Surfaces ◽

Cluster Methods

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The Construction of Semi-diabatic Potential Energy Surfaces of Excited States for Use in Excited State AIMD Studies by the Equation-of-Motion Coupled-Cluster Method

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2003.24.6.712 ◽

2003 ◽

Vol 24 (6) ◽

pp. 712-716 ◽

Cited By ~ 2

Keyword(s):

Excited State ◽

Potential Energy ◽

Excited States ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Energy Surfaces

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New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c08717 ◽

2021 ◽

Author(s):

Oleg Egorov ◽

Michaël Rey ◽

Andrei V. Nikitin ◽

Dominika Viglaska

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Explicitly Correlated ◽

Energy Surfaces ◽

Cluster Methods

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Erratum: “A full configuration interaction and coupled-cluster study of the potential-energy surfaces for the lowest singlet excited state of N2” [J. Chem. Phys. 113, 6677 (2000)]

The Journal of Chemical Physics ◽

10.1063/1.1373429 ◽

2001 ◽

Vol 114 (24) ◽

pp. 10985-10985 ◽

Cited By ~ 19

Author(s):

Helena Larsen ◽

Jeppe Olsen ◽

Poul Jørgensen ◽

Ove Christiansen

Keyword(s):

Excited State ◽

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Chem Phys ◽

Coupled Cluster ◽

Singlet Excited State ◽

Full Configuration Interaction ◽

Energy Surfaces

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Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.4937571 ◽

2015 ◽

Vol 143 (23) ◽

pp. 234107 ◽

Cited By ~ 30

Author(s):

Xing Zhang ◽

John M. Herbert

Keyword(s):

Excited State ◽

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Density Functional ◽

Equation Of Motion ◽

Tensor Equation ◽

Functional Correction ◽

State Potential ◽

Energy Surfaces

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