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Title: Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA
  2. Department of Chemistry, University of Southern California, Los Angeles, California 90089-0482, USA, Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1592189
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: 152 Journal Issue: 3; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pokhilko, Pavel, Izmodenov, Daniil, and Krylov, Anna I. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. United States: N. p., 2020. Web. doi:10.1063/1.5138643.
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Pokhilko, Pavel, Izmodenov, Daniil, & Krylov, Anna I. Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets. United States. doi:10.1063/1.5138643.
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Pokhilko, Pavel, Izmodenov, Daniil, and Krylov, Anna I. Tue . "Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets". United States. doi:10.1063/1.5138643.
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@article{osti_1592189,
title = {Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets},
author = {Pokhilko, Pavel and Izmodenov, Daniil and Krylov, Anna I.},
abstractNote = {},
doi = {10.1063/1.5138643},
journal = {Journal of Chemical Physics},
number = 3,
volume = 152,
place = {United States},
year = {2020},
month = {1}
}
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DOI: 10.1063/1.5138643
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  • DOI: 10.1063/1.4821834

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
journal, July 2019

  • Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 151, Issue 3
  • DOI: 10.1063/1.5108762

Method specific Cholesky decomposition: Coulomb and exchange energies
journal, October 2008

  • Boman, Linus; Koch, Henrik; Sánchez de Merás, Alfredo
  • The Journal of Chemical Physics, Vol. 129, Issue 13
  • DOI: 10.1063/1.2988315

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

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

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions
journal, December 2012

  • Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4768241

Pseudospectral multireference single and double excitation configuration interaction
journal, May 1995

  • Martinez, Todd J.; Carter, Emily A.
  • The Journal of Chemical Physics, Vol. 102, Issue 19
  • DOI: 10.1063/1.469088

Low-order scaling local correlation methods II: Splitting the Coulomb operator in linear scaling local second-order Møller–Plesset perturbation theory
journal, December 2000

  • Hetzer, Georg; Schütz, Martin; Stoll, Hermann
  • The Journal of Chemical Physics, Vol. 113, Issue 21
  • DOI: 10.1063/1.1321295

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

Frozen natural orbitals for ionized states within equation-of-motion coupled-cluster formalism
journal, January 2010

  • Landau, Arie; Khistyaev, Kirill; Dolgikh, Stanislav
  • The Journal of Chemical Physics, Vol. 132, Issue 1
  • DOI: 10.1063/1.3276630

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation
journal, May 2016

  • Bozkaya, Uğur; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 144, Issue 17
  • DOI: 10.1063/1.4948318

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method
journal, July 2010

  • Kossmann, Simone; Neese, Frank
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 8
  • DOI: 10.1021/ct100199k

Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+
journal, September 1998

  • Sherrill, C. David; Krylov, Anna I.; Byrd, Edward F. C.
  • The Journal of Chemical Physics, Vol. 109, Issue 11
  • DOI: 10.1063/1.477023
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