Crossing conditions in coupled cluster theory

Kjønstad, Eirik F.; Myhre, Rolf H.; Martínez, Todd J.; Koch, Henrik

doi:10.1063/1.4998724

Title: Crossing conditions in coupled cluster theory

Authors:

Kjønstad, Eirik F. ^[1]; Myhre, Rolf H. ^[1];

^[2];

^[1]

Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway, Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA
Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA

Publication Date:: 2017-10-28

Sponsoring Org.:: USDOE

OSTI Identifier:: 1402534

Grant/Contract Number:: AMOS

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 147 Journal Issue: 16; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Kjønstad, Eirik F., Myhre, Rolf H., Martínez, Todd J., and Koch, Henrik. Crossing conditions in coupled cluster theory.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4998724.

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                    Kjønstad, Eirik F., Myhre, Rolf H., Martínez, Todd J., & Koch, Henrik. Crossing conditions in coupled cluster theory.  United States.  https://doi.org/10.1063/1.4998724

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                    Kjønstad, Eirik F., Myhre, Rolf H., Martínez, Todd J., and Koch, Henrik. Sat .  
"Crossing conditions in coupled cluster theory".  United States.  https://doi.org/10.1063/1.4998724.

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@article{osti_1402534,

  title        = {Crossing conditions in coupled cluster theory},

  author       = {Kjønstad, Eirik F. and Myhre, Rolf H. and Martínez, Todd J. and Koch, Henrik},

  abstractNote = {},

  doi          = {10.1063/1.4998724},

  journal      = {Journal of Chemical Physics},

  number       = 16,

  volume       = 147,

  place        = {United States},

  year         = {2017},

  month        = {10}

}

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Title: Crossing conditions in coupled cluster theory

Citation Formats

Multireference Nature of Chemistry: The Coupled-Cluster View journal, December 2011

The full CCSDT model for molecular electronic structure journal, June 1987

The ’’noncrossing’’ rule for electronic potential energy surfaces: The role of time‐reversal invariance journal, March 1979

Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals journal, February 2006

Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)] journal, September 1988

Conical Intersections: The New Conventional Wisdom journal, July 2001

Theoretical study of the photodissociation cross sections and the photodissociation dynamics of hypochlorous acid journal, March 1992

The Crossing of Potential Surfaces. journal, January 1937

Coupled cluster response functions journal, September 1990

Non-adiabaticity: the importance of conical intersections journal, May 2016

Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics journal, June 2000

Environmental effects on a conical intersection: A model study journal, January 2004

Diabolical conical intersections journal, October 1996

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal, February 1982

The Intersection of Potential Energy Surfaces in Polyatomic Molecules journal, June 1975

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods journal, November 2012

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications journal, December 2011

Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein journal, January 2004

The non-crossing rule in molecular quantum mechanics journal, March 1972

Time-dependent Hartree-Fock equations and rotational states of nuclei journal, March 1962

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seam journal, August 2001

Isomerization Through Conical Intersections journal, May 2007

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study journal, March 2014

The Dalton quantum chemistry program system: The Dalton program journal, September 2013

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal, May 1993

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications journal, April 1990

Can coupled-cluster theory treat conical intersections? journal, July 2007

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics journal, September 2017

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model journal, November 2015

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption journal, June 2017

Nonadiabatic Events and Conical Intersections journal, May 2011

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection journal, June 2014

Time-Dependent Density Functional Theory journal, June 2004

Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011

The full CCSDT model for molecular electronic structure
journal, June 1987

The ’’noncrossing’’ rule for electronic potential energy surfaces: The role of time‐reversal invariance
journal, March 1979

Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals
journal, February 2006

Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)]
journal, September 1988

Conical Intersections: The New Conventional Wisdom
journal, July 2001

Theoretical study of the photodissociation cross sections and the photodissociation dynamics of hypochlorous acid
journal, March 1992

The Crossing of Potential Surfaces.
journal, January 1937

Coupled cluster response functions
journal, September 1990

Non-adiabaticity: the importance of conical intersections
journal, May 2016

Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
journal, June 2000

Environmental effects on a conical intersection: A model study
journal, January 2004

Diabolical conical intersections
journal, October 1996

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

The Intersection of Potential Energy Surfaces in Polyatomic Molecules
journal, June 1975

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods
journal, November 2012

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
journal, December 2011

Conical intersection dynamics in solution: The chromophore of Green Fluorescent Protein
journal, January 2004

The non-crossing rule in molecular quantum mechanics
journal, March 1972

Time-dependent Hartree-Fock equations and rotational states of nuclei
journal, March 1962

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

On the effects of spin-orbit coupling on conical intersection seams in molecules with an odd number of electrons. I. Locating the seam
journal, August 2001

Isomerization Through Conical Intersections
journal, May 2007

Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study
journal, March 2014

The Dalton quantum chemistry program system: The Dalton program
journal, September 2013

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications
journal, April 1990

Can coupled-cluster theory treat conical intersections?
journal, July 2007

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics
journal, September 2017

Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model
journal, November 2015

Probing ultrafast ππ/nπ internal conversion in organic chromophores via K-edge resonant absorption
journal, June 2017

Nonadiabatic Events and Conical Intersections
journal, May 2011

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection
journal, June 2014

Time-Dependent Density Functional Theory
journal, June 2004