Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

Authors

  • Neil Qiang Su,

    1. Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Collaborative Innovation Center of Chemistry for Energy Materials, Fudan University, Shanghai, China
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  • Igor Ying Zhang,

    1. Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Collaborative Innovation Center of Chemistry for Energy Materials, Fudan University, Shanghai, China
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  • Xin Xu

    Corresponding author
    • Department of Chemistry, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Collaborative Innovation Center of Chemistry for Energy Materials, Fudan University, Shanghai, China
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Errata

This article corrects:

  1. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment Volume 34, Issue 20, 1759–1774, Article first published online: 16 May 2013

E-mail: xinxu@xmu.edu.cn

Published in Journal of Computational Chemistry 2013, 34, 1759–1774; DOI: 10.1002/jcc.23312

The authors have notified us of errors in the article. The corrected equations are shown below. We apologize for any inconvenience this may have caused.

There are several misprints in the original article, concerning the antisymmetrized two-electron repulsion integrals in the molecular orbital (MO) basis. Equation (12) should read,

display math(12)

Equation (45) should read,

display math(45)

Equation (47) should read,

display math(47)

Equation (48C) should read,

display math(48C)

Equation (49) should read,

display math(49)

Equations (62A), (62B), (62C), (62E), and (62F) should read,

display math(62A)
display math(62B)
display math(62C)
display math(62E)
display math(62F)

The numerical results presented in the original article are not affected, since the implementation followed the correct formulas given above.

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