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Volumn 112, Issue 1, 2008, Pages 3-8

Double-hybrid functional for thermochemical kinetics

Author keywords

[No Author keywords available]

Indexed keywords

DOUBLE HYBRID FUNCTIONALS; THERMOCHEMICAL KINETICS;

EID: 38649135697     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710179r     Document Type: Article
Times cited : (218)

References (54)
  • 5
    • 38649135818 scopus 로고    scopus 로고
    • Perdew, J. P, Schmidt, K. In Density Functional Theory and its Application to Materials; Van Doren, V, Van Alsenoy, C, Geerlings, P, Eds, AIP Conference Proceedings No. 577; AIP: New York, 2001; p 1; http://dx.doi.org/10.1063/L1390175. In Perdew's metaphor, ground level would be Hartree theory and Heaven the exact density functional, and successive rungs of the ladder correspond to additional pieces of information that enter the functional. Rung one employs just the density and corresponds to the local spin density approximation. Rung two introduces the density gradient and is occupied by the various GGAs (generalized gradient approximations) such as BLYP and PBE. Rung three introduces the kinetic energy density or the Laplacian and is occupied by the various meta-GGAs such as TPSS.36 Hybrid GGAs and meta-GGAs, which involve the occupied orbitais, constitute the fourth rung. Rung five additionally employs the virtual orbitais, and double-hybrid functionals constitute one sp
    • Perdew, J. P.; Schmidt, K. In Density Functional Theory and its Application to Materials; Van Doren, V., Van Alsenoy, C., Geerlings, P., Eds.; AIP Conference Proceedings No. 577; AIP: New York, 2001; p 1; http://dx.doi.org/10.1063/L1390175. In Perdew's metaphor, ground level would be Hartree theory and Heaven the exact density functional, and successive rungs of the ladder correspond to additional pieces of information that enter the functional. Rung one employs just the density and corresponds to the local spin density approximation. Rung two introduces the density gradient and is occupied by the various GGAs (generalized gradient approximations) such as BLYP and PBE. Rung three introduces the kinetic energy density or the Laplacian and is occupied by the various meta-GGAs such as TPSS.36 Hybrid GGAs and meta-GGAs, which involve the occupied orbitais, constitute the fourth rung. Rung five additionally employs the virtual orbitais, and double-hybrid functionals constitute one special case thereof.
  • 10
    • 38649097944 scopus 로고    scopus 로고
    • Gaussian, Inc, Wallingford, CT
    • Frisch, M. J.; et al. Gaussian 03, revision C.01; Gaussian, Inc.: Wallingford, CT, 2004.
    • (2004) Gaussian 03, revision , Issue.C.01
    • Frisch, M.J.1
  • 12
    • 38649093106 scopus 로고    scopus 로고
    • ORCA is an electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. Kossmann, T. Petrenko, C. Riplinger, and F. Wennmohs. See also: http://www.thch.uni-bonn.de/tc/orca.
    • ORCA is an electronic structure program package written by F. Neese, with contributions from U. Becker, D. Ganiouchine, S. Kossmann, T. Petrenko, C. Riplinger, and F. Wennmohs. See also: http://www.thch.uni-bonn.de/tc/orca.
  • 13
    • 0031285828 scopus 로고    scopus 로고
    • For a brief review of the Resolution of the Identity (RI) approach, see: Kendall, R. A.; Früchtl, H. A. Theor. Chem. Acc. 1997, 97, 158.
    • For a brief review of the Resolution of the Identity (RI) approach, see: Kendall, R. A.; Früchtl, H. A. Theor. Chem. Acc. 1997, 97, 158.
  • 14
    • 38649117378 scopus 로고    scopus 로고
    • Lise Meitner-Minerva Center for Computational Quantum Chemistry, Hebrew University of Jerusalem, Israel, June 19
    • Neese, F. Outstanding Young German Scientist lecture (Lise Meitner-Minerva Center for Computational Quantum Chemistry, Hebrew University of Jerusalem, Israel, June 19, 2007).
    • (2007) Outstanding Young German Scientist lecture
    • Neese, F.1
  • 22
    • 0242573642 scopus 로고    scopus 로고
    • Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 8996; erratum 2004, 108, 1460.
    • Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 8996; erratum 2004, 108, 1460.
  • 25
    • 15544366274 scopus 로고    scopus 로고
    • Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012; erratum 2006, 110, 4942.
    • Zhao, Y.; González-García, N.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 2012; erratum 2006, 110, 4942.
  • 27
    • 0035935884 scopus 로고    scopus 로고
    • Jensen, F. J. Chem. Phys. 2001, 115, 9113; erratum 2002, 116, 3502.
    • Jensen, F. J. Chem. Phys. 2001, 115, 9113; erratum 2002, 116, 3502.
  • 34
    • 4243943295 scopus 로고    scopus 로고
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865; erratum 1997, 78, 1396.
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865; erratum 1997, 78, 1396.
  • 40
    • 0038574367 scopus 로고    scopus 로고
    • Construction of an accurate self-interaction-corrected correlation energy functional based on an electron gas with a gap
    • Gonis, A, Kioussis, N, Eds, Plenum: New York, ISBN 0-30646282-6
    • Krieger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A. Construction of an accurate self-interaction-corrected correlation energy functional based on an electron gas with a gap. In Electron Correlations and Materials Properties; Gonis, A., Kioussis, N., Eds.; Plenum: New York, 1999; ISBN 0-30646282-6.
    • (1999) Electron Correlations and Materials Properties
    • Krieger, J.B.1    Chen, J.2    Iafrate, G.J.3    Savin, A.4
  • 53
    • 38649116734 scopus 로고    scopus 로고
    • min to 5 for an spd basis set, 10 for an spdf basis set, and so forth. To freeze inner-shell electrons, replace 8/10=90 by 8/10=2.
    • min to 5 for an spd basis set, 10 for an spdf basis set, and so forth. To freeze inner-shell electrons, replace "8/10=90" by "8/10=2".


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