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

Thomas-C. Jagau; Anna I. Krylov

doi:10.1021/jz501515j

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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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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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 ◽

Cited By ~ 50

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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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 ◽

Cited By ~ 33

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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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 ◽

Cited By ~ 142

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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Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.3615500 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044121 ◽

Cited By ~ 34

Author(s):

Monika Musiał ◽

Rodney J. Bartlett

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Fock Space ◽

Hamiltonian Formulation ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Energy Surfaces

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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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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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De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method

The Journal of Chemical Physics ◽

10.1063/1.4730296 ◽

2012 ◽

Vol 136 (24) ◽

pp. 244109 ◽

Cited By ~ 14

Author(s):

Tomasz Kuś ◽

Anna I. Krylov

Keyword(s):

Ionization Potential ◽

Equation Of Motion ◽

Double Ionization ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Potential Equation ◽

Perturbative Corrections

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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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Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method

The Journal of Chemical Physics ◽

10.1063/1.4974094 ◽

2017 ◽

Vol 146 (3) ◽

pp. 031101 ◽

Cited By ~ 14

Author(s):

Zsuzsanna Benda ◽

Thomas-C. Jagau

Keyword(s):

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Potential Equation

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