skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Crossing conditions in coupled cluster theory

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [1]
  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
  2. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA
Publication Date:
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.
Kjønstad, Eirik F., Myhre, Rolf H., Martínez, Todd J., & Koch, Henrik. Crossing conditions in coupled cluster theory. United States. doi:10.1063/1.4998724.
Kjønstad, Eirik F., Myhre, Rolf H., Martínez, Todd J., and Koch, Henrik. Sat . "Crossing conditions in coupled cluster theory". United States. doi:10.1063/1.4998724.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4998724

Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2001417

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

  • Noga, Jozef; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452353

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

  • Mead, C. Alden
  • The Journal of Chemical Physics, Vol. 70, Issue 5
  • DOI: 10.1063/1.437733

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

  • Noga, J.; Bartlett, R. J.
  • The Journal of Chemical Physics, Vol. 89, Issue 5
  • DOI: 10.1063/1.455742

Conical Intersections:  The New Conventional Wisdom
journal, July 2001

  • Yarkony, David R.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 26
  • DOI: 10.1021/jp003731u

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

  • Nanbu, Shinkoh; Iwata, Suehiro
  • The Journal of Physical Chemistry, Vol. 96, Issue 5
  • DOI: 10.1021/j100184a017

The Crossing of Potential Surfaces.
journal, January 1937


Coupled cluster response functions
journal, September 1990

  • Koch, Henrik; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 93, Issue 5
  • DOI: 10.1063/1.458814

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


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

  • Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 22
  • DOI: 10.1021/jp994174i

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

  • Burghardt, Irene; Cederbaum, Lorenz S.; Hynes, James T.
  • Faraday Discussions, Vol. 127
  • DOI: 10.1039/b315071b

Diabolical conical intersections
journal, October 1996


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

  • Purvis, George D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 76, Issue 4
  • DOI: 10.1063/1.443164

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

  • Longuet-Higgins, H. C.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 344, Issue 1637
  • DOI: 10.1098/rspa.1975.0095

The second-order approximate coupled cluster singles and doubles model CC2
journal, September 1995


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

  • Gozem, Samer; Krylov, Anna I.; Olivucci, Massimo
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300759z

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

  • Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200137a

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

  • Toniolo, A.; Olsen, S.; Manohar, L.
  • Faraday Discuss., Vol. 127
  • DOI: 10.1039/b401167h

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

  • Naqvi, K. Razi; Brown, W. Byers
  • International Journal of Quantum Chemistry, Vol. 6, Issue 2
  • DOI: 10.1002/qua.560060206

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

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

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

  • Matsika, Spiridoula; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 115, Issue 5
  • DOI: 10.1063/1.1378324

Isomerization Through Conical Intersections
journal, May 2007


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

  • Plasser, Felix; Crespo-Otero, Rachel; Pederzoli, Marek
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct4011079

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

  • Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
  • DOI: 10.1002/wcms.1172

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

  • Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 92, Issue 8
  • DOI: 10.1063/1.457710

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

  • Köhn, Andreas; Tajti, Attila
  • The Journal of Chemical Physics, Vol. 127, Issue 4
  • DOI: 10.1063/1.2755681

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


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

  • Gozem, Samer; Melaccio, Federico; Valentini, Alessio
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500154k

Time-Dependent Density Functional Theory
journal, June 2004