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

This content will become publicly available on July 15, 2020

Title: General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
  1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA
  2. Q-Chem, Inc., 6601 Owens Drive, Suite 105, Pleasanton, California 94588, USA
  3. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA and Institut für Physikalische Chemie, Johannes Gutenberg-Universität Mainz, Duesbergweg 10-14, D-55128 Mainz, Germany
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1542533
Grant/Contract Number:  
SC0018910
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pokhilko, Pavel, Epifanovsky, Evgeny, and Krylov, Anna I. General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions. United States: N. p., 2019. Web. doi:10.1063/1.5108762.
Pokhilko, Pavel, Epifanovsky, Evgeny, & Krylov, Anna I. General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions. United States. doi:10.1063/1.5108762.
Pokhilko, Pavel, Epifanovsky, Evgeny, and Krylov, Anna I. Sun . "General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions". United States. doi:10.1063/1.5108762.
@article{osti_1542533,
title = {General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions},
author = {Pokhilko, Pavel and Epifanovsky, Evgeny and Krylov, Anna I.},
abstractNote = {},
doi = {10.1063/1.5108762},
journal = {Journal of Chemical Physics},
number = 3,
volume = 151,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on July 15, 2020
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Spin-Forbidden Channels in Reactions of Unsaturated Hydrocarbons with O( 3 P)
journal, December 2018

  • Pokhilko, Pavel; Shannon, Robin; Glowacki, David
  • The Journal of Physical Chemistry A, Vol. 123, Issue 2
  • DOI: 10.1021/acs.jpca.8b10225

Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation
journal, July 2003

  • Fedorov, Dmitri G.; Koseki, Shiro; Schmidt, Michael W.
  • International Reviews in Physical Chemistry, Vol. 22, Issue 3
  • DOI: 10.1080/0144235032000101743

DFT spin–orbit coupling between singlet and triplet excited states: A case of psoralen compounds
journal, April 2010


Multireference coupled-cluster theory: The easy way
journal, March 2011

  • Musiał, Monika; Perera, Ajith; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 134, Issue 11
  • DOI: 10.1063/1.3567115

Ab initio calculations of zero-field splitting parameters
journal, June 2002


Spin-orbit coupling and intersystem crossing in molecules: Spin-orbit coupling
journal, July 2011

  • Marian, Christel M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.83

On the Origin of Spin‐Hamiltonian Parameters
journal, March 1965

  • McWeeny, R.
  • The Journal of Chemical Physics, Vol. 42, Issue 5
  • DOI: 10.1063/1.1696183

Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
journal, November 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468022

Charge localization and Jahn–Teller distortions in the benzene dimer cation
journal, August 2008

  • Pieniazek, Piotr A.; Bradforth, Stephen E.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 129, Issue 7
  • DOI: 10.1063/1.2969107

An extension of the coupled cluster formalism to excited states (I)
journal, January 1981


Termstruktur und Zeemaneffekt der Multipletts
journal, December 1923


Spin-orbit coupling constants from coupled-cluster response theory
journal, January 2000

  • Christiansen, Ove; Gauss, Jürgen; Schimmelpfennig, Bernd
  • Physical Chemistry Chemical Physics, Vol. 2, Issue 5
  • DOI: 10.1039/a908995k

A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
journal, May 2013

  • Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena
  • The Journal of Chemical Physics, Vol. 138, Issue 20
  • DOI: 10.1063/1.4804607

First-principles calculations of zero-field splitting parameters
journal, July 2006

  • Ganyushin, Dmitry; Neese, Frank
  • The Journal of Chemical Physics, Vol. 125, Issue 2
  • DOI: 10.1063/1.2213976

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

Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations
journal, August 2015

  • Epifanovsky, Evgeny; Klein, Kerstin; Stopkowicz, Stella
  • The Journal of Chemical Physics, Vol. 143, Issue 6
  • DOI: 10.1063/1.4927785

Computation of one and two electron spin-orbit integrals
journal, October 1988

  • King, Harry F.; Furlani, Thomas R.
  • Journal of Computational Chemistry, Vol. 9, Issue 7
  • DOI: 10.1002/jcc.540090707

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011

  • Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2002239

An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling
journal, April 2018

  • Liu, Junzi; Cheng, Lan
  • The Journal of Chemical Physics, Vol. 148, Issue 14
  • DOI: 10.1063/1.5023750

A mean-field spin-orbit method applicable to correlated wavefunctions
journal, March 1996


Jahn–Teller distortions in the electronically excited states of sym -triazine
journal, April 2009


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


Combining spin-adapted open-shell TD-DFT with spin–orbit coupling
journal, December 2013


Ab Initio Potential Energy Surface and Vibrational−Rotational Energy Levels of X 2 Σ + CaOH
journal, October 2002

  • Koput, Jacek; Peterson, Kirk A.
  • The Journal of Physical Chemistry A, Vol. 106, Issue 41
  • DOI: 10.1021/jp026283u

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Tools for Predicting the Nature and Magnitude of Magnetic Anisotropy in Transition Metal Complexes: Application to Co(II) Complexes
journal, August 2016


Excited state coupled cluster methods: Excited state coupled cluster methods
journal, November 2011

  • Sneskov, Kristian; Christiansen, Ove
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.99

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
journal, August 2005

  • Balabanov, Nikolai B.; Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 123, Issue 6
  • DOI: 10.1063/1.1998907

Triplet state. Its radiative and nonradiative properties
journal, January 1968


Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators
journal, April 2002

  • Kaupp, Martin; Reviakine, Roman; Malkina, Olga L.
  • Journal of Computational Chemistry, Vol. 23, Issue 8
  • DOI: 10.1002/jcc.10049

First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
journal, April 2015

  • Atanasov, Mihail; Aravena, Daniel; Suturina, Elizaveta
  • Coordination Chemistry Reviews, Vol. 289-290
  • DOI: 10.1016/j.ccr.2014.10.015

A study of the relative importance of one and two-electron contributions to spin–orbit coupling
journal, April 2000

  • Fedorov, Dmitri G.; Gordon, Mark S.
  • The Journal of Chemical Physics, Vol. 112, Issue 13
  • DOI: 10.1063/1.481136

Conical and glancing Jahn-Teller intersections in the cyclic trinitrogen cation
journal, June 2006

  • Mozhayskiy, Vadim A.; Babikov, Dmitri; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 124, Issue 22
  • DOI: 10.1063/1.2204602

Internal and external heavy-atom effects on phosphorescence radiative lifetimes calculated using a mean-field spin–orbit Hamiltonian
journal, August 1999


New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
journal, July 2013

  • Epifanovsky, Evgeny; Wormit, Michael; Kuś, Tomasz
  • Journal of Computational Chemistry, Vol. 34, Issue 26
  • DOI: 10.1002/jcc.23377

Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods
journal, January 2018

  • Faraji, Shirin; Matsika, Spiridoula; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 148, Issue 4
  • DOI: 10.1063/1.5009433

Quantum computing in molecular magnets
journal, April 2001

  • Leuenberger, Michael N.; Loss, Daniel
  • Nature, Vol. 410, Issue 6830
  • DOI: 10.1038/35071024

Electronic structure of the 1,3,5-tridehydrobenzene triradical in its ground and excited states
journal, June 2003

  • Slipchenko, Lyudmila V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 118, Issue 21
  • DOI: 10.1063/1.1569845

Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz
journal, November 2008

  • Klein, Kerstin; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 129, Issue 19
  • DOI: 10.1063/1.3013199

Spin-forbidden chemistry within the Breit-Pauli approximation
journal, September 1992


Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
journal, November 2012

  • Krylov, Anna I.; Gill, Peter M. W.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3
  • DOI: 10.1002/wcms.1122

Zero-field splittings from density functional calculations: Analysis and improvement of known methods
journal, May 2011

  • Schmitt, Sebastian; Jost, Patrick; van Wüllen, Christoph
  • The Journal of Chemical Physics, Vol. 134, Issue 19
  • DOI: 10.1063/1.3590362

Slow Magnetic Relaxation in a High-Spin Iron(II) Complex
journal, February 2010

  • Freedman, Danna E.; Harman, W. Hill; Harris, T. David
  • Journal of the American Chemical Society, Vol. 132, Issue 4
  • DOI: 10.1021/ja909560d

First-principles calculations of magnetic circular dichroism spectra
journal, March 2008

  • Ganyushin, Dmitry; Neese, Frank
  • The Journal of Chemical Physics, Vol. 128, Issue 11
  • DOI: 10.1063/1.2894297

Spin-Vibronic Mechanism for Intersystem Crossing
journal, March 2018


General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
journal, May 2012

  • Bernard, Yves A.; Shao, Yihan; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.4714499

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

Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory
journal, July 2011

  • Bartlett, Rodney J.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.76

Equation of motion coupled cluster method for electron attachment
journal, March 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468592

Two-component relativistic coupled-cluster methods using mean-field spin-orbit integrals
journal, January 2018

  • Liu, Junzi; Shen, Yue; Asthana, Ayush
  • The Journal of Chemical Physics, Vol. 148, Issue 3
  • DOI: 10.1063/1.5009177

Spin–orbit coupling constants in a multiconfiguration linear response approach
journal, February 1992

  • Vahtras, Olav; Ågren, Hans; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 96, Issue 3
  • DOI: 10.1063/1.462063

Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
journal, November 2000

  • Berning, Andreas; Schweizer, Marcus; Werner, Hans-Joachim
  • Molecular Physics, Vol. 98, Issue 21
  • DOI: 10.1080/00268970009483386

Relativistic quantum chemistry: the multiconfigurational approach
journal, January 2004

  • Roos, Bj�rn O.; Malmqvist, Per-�ke
  • Physical Chemistry Chemical Physics, Vol. 6, Issue 11
  • DOI: 10.1039/b401472n

Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples
journal, January 2009

  • Casanova, David; Slipchenko, Lyudmila V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 130, Issue 4
  • DOI: 10.1063/1.3066652

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory
journal, September 2009

  • Tajti, Attila; Szalay, Péter G.
  • The Journal of Chemical Physics, Vol. 131, Issue 12
  • DOI: 10.1063/1.3232011

Theory of spin‐orbit coupling. Application to singlet–triplet interaction in the trimethylene biradical
journal, June 1985

  • Furlani, Thomas R.; King, Harry F.
  • The Journal of Chemical Physics, Vol. 82, Issue 12
  • DOI: 10.1063/1.448967

Spin-orbit multireference multistate perturbation theory
journal, September 2001


Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities
journal, February 2007

  • Neese, Frank; Petrenko, Taras; Ganyushin, Dmitry
  • Coordination Chemistry Reviews, Vol. 251, Issue 3-4
  • DOI: 10.1016/j.ccr.2006.05.019

Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
journal, June 2005

  • Levchenko, Sergey V.; Wang, Tao; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 122, Issue 22
  • DOI: 10.1063/1.1877072

Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors
journal, July 2015

  • Roemelt, Michael
  • The Journal of Chemical Physics, Vol. 143, Issue 4
  • DOI: 10.1063/1.4927432

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
journal, April 1999

  • Wilson, Angela K.; Woon, David E.; Peterson, Kirk A.
  • The Journal of Chemical Physics, Vol. 110, Issue 16
  • DOI: 10.1063/1.478678

Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians
journal, September 2013

  • Malrieu, Jean Paul; Caballol, Rosa; Calzado, Carmen J.
  • Chemical Reviews, Vol. 114, Issue 1
  • DOI: 10.1021/cr300500z

The coupled-cluster revolution
journal, November 2010


Spin-orbit coupling in the first and second transition series
journal, January 1961