Many‐body methods for excited state potential energy surfaces. I. General theory of energy gradients for the equation‐of‐motion coupled‐cluster method

The Journal of Chemical Physics ◽

10.1063/1.465552 ◽

1993 ◽

Vol 99 (11) ◽

pp. 8840-8847 ◽

Author(s):

John F. Stanton

Keyword(s):

Excited State ◽

General Theory ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Many Body ◽

State Potential ◽

Energy Surfaces

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Many‐body methods for excited state potential energy surfaces. II. Analytic second derivatives for excited state energies in the equation‐of‐motion coupled cluster method

The Journal of Chemical Physics ◽

10.1063/1.470083 ◽

1995 ◽

Vol 103 (20) ◽

pp. 8931-8943 ◽

Author(s):

John F. Stanton ◽

Jürgen Gauss

Keyword(s):

Excited State ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Many Body ◽

Second Derivatives ◽

State Potential ◽

Energy Surfaces

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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 ◽

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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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 ◽

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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Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.05.008 ◽

2014 ◽

Vol 1040-1041 ◽

pp. 20-34 ◽

Author(s):

Jesse J. Lutz ◽

Piotr Piecuch

Keyword(s):

Excited State ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

State Potential

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Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals

The Journal of Chemical Physics ◽

10.1063/1.480171 ◽

1999 ◽

Vol 111 (18) ◽

pp. 8275-8285 ◽

Author(s):

Jamal C. Saeh ◽

John F. Stanton

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Equation Of Motion ◽

Higher Order ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Higher Order Corrections ◽

Energy Surfaces

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Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00681 ◽

2018 ◽

Vol 14 (11) ◽

pp. 5859-5869 ◽

Author(s):

Attila Tajti ◽

John F. Stanton ◽

Devin A. Matthews ◽

Péter G. Szalay

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

State Potential ◽

Energy Surfaces

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

The Journal of Chemical Physics ◽

10.1063/1.464746 ◽

1993 ◽

Vol 98 (9) ◽

pp. 7029-7039 ◽

Cited By ~ 1599

Author(s):

John F. Stanton ◽

Rodney J. Bartlett

Keyword(s):

Excited State ◽

Transition Probabilities ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Excitation Energies ◽

Molecular Excitation

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Details of the Excited-State Potential Energy Surfaces of Adenine by Coupled Cluster Techniques

The Journal of Physical Chemistry A ◽

10.1021/jp505331s ◽

2014 ◽

Vol 118 (32) ◽

pp. 6197-6207 ◽

Author(s):

Zsuzsanna Benda ◽

Péter G. Szalay

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

State Potential ◽

Energy Surfaces

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Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.3132592 ◽

2009 ◽

Vol 130 (19) ◽

pp. 194110 ◽

Author(s):

Karol Kowalski

Keyword(s):

Excited State ◽

Method Of Moments ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

Excitation Energies ◽

Vertical Excitation ◽

State Potential ◽

Nested Variant ◽

Energy Surfaces ◽

Vertical Excitation Energies

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Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models

Journal of Computational Chemistry ◽

10.1002/jcc.26553 ◽

2021 ◽

Author(s):

Anders Hutcheson ◽

Alexander Christian Paul ◽

Rolf H. Myhre ◽

Henrik Koch ◽

Ida‐Marie Høyvik

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Cluster Models ◽

Coupled Cluster ◽

State Potential ◽

Energy Surfaces

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