Comment on ldquoDoubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0rdquo [J. Chem. Phys. 136, 174103 (2012)]

M.K. Kesharwani; Sebastian Kozuch; J.M.L. Martin

doi:https://doi.org/10.1063/1.4934819

Comment on ldquoDoubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0rdquo [J. Chem. Phys. 136, 174103 (2012)]

M.K. Kesharwani, Sebastian Kozuch, J.M.L. Martin

Weizmann Institute of Science, Ben-Gurion University of the Negev

Research output: Contribution to journal › Article › peer-review

Abstract

The purpose of the authors' work is to make a head-to-head comparison of the performance of DSD functionals and what they term xDSD functionals, with orbitals for all terms obtained as in xDH functionals, i.e., from a hybrid GGA calculation with a set percentage of HF exchange and undamped correlation.

Original language	English
Article number	187101
Pages (from-to)	187101 (2 pp.)-187101 (2 pp.)
Journal	Journal of Chemical Physics
Volume	143
Issue number	18
DOIs	https://doi.org/10.1063/1.4934819
State	Published - 14 Nov 2015

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

https://doi.org/10.1063/1.4934819

http://arxiv.org/abs/1510.06019License: Other

Cite this

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title = "Comment on ldquoDoubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0rdquo [J. Chem. Phys. 136, 174103 (2012)]",

abstract = "The purpose of the authors' work is to make a head-to-head comparison of the performance of DSD functionals and what they term xDSD functionals, with orbitals for all terms obtained as in xDH functionals, i.e., from a hybrid GGA calculation with a set percentage of HF exchange and undamped correlation.",

author = "M.K. Kesharwani and Sebastian Kozuch and J.M.L. Martin",

note = "This research was supported by the Lise Meitner- Minerva Center for Computational Quantum Chemistry, by the Weizmann Yeda-Sela Initiative, and by the Helen and Martin Kimmel Center for Molecular Design. The authors would like to thank Dr. Douglas J. Fox of Gaussian, Inc., for helpful suggestions concerning the l608 module.",

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month = nov,

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doi = "https://doi.org/10.1063/1.4934819",

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volume = "143",

pages = "187101 (2 pp.)--187101 (2 pp.)",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "18",

}

Comment on ldquoDoubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0rdquo [J. Chem. Phys. 136, 174103 (2012)]. / Kesharwani, M.K.; Kozuch, Sebastian ; Martin, J.M.L.
In: Journal of Chemical Physics, Vol. 143, No. 18, 187101, 14.11.2015, p. 187101 (2 pp.)-187101 (2 pp.).

Research output: Contribution to journal › Article › peer-review

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AU - Kesharwani, M.K.

AU - Kozuch, Sebastian

AU - Martin, J.M.L.

N1 - This research was supported by the Lise Meitner- Minerva Center for Computational Quantum Chemistry, by the Weizmann Yeda-Sela Initiative, and by the Helen and Martin Kimmel Center for Molecular Design. The authors would like to thank Dr. Douglas J. Fox of Gaussian, Inc., for helpful suggestions concerning the l608 module.

PY - 2015/11/14

Y1 - 2015/11/14

N2 - The purpose of the authors' work is to make a head-to-head comparison of the performance of DSD functionals and what they term xDSD functionals, with orbitals for all terms obtained as in xDH functionals, i.e., from a hybrid GGA calculation with a set percentage of HF exchange and undamped correlation.

AB - The purpose of the authors' work is to make a head-to-head comparison of the performance of DSD functionals and what they term xDSD functionals, with orbitals for all terms obtained as in xDH functionals, i.e., from a hybrid GGA calculation with a set percentage of HF exchange and undamped correlation.

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DO - https://doi.org/10.1063/1.4934819

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VL - 143

SP - 187101 (2 pp.)-187101 (2 pp.)

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 18

M1 - 187101

ER -

Comment on ldquoDoubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0rdquo [J. Chem. Phys. 136, 174103 (2012)]

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

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Cite this