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Title: Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA
  2. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1435669
Grant/Contract Number:
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 17; Related Information: CHORUS Timestamp: 2018-05-02 11:01:53; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Hait, Diptarka, and Head-Gordon, Martin. Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS. United States: N. p., 2018. Web. doi:10.1063/1.5031027.
Hait, Diptarka, & Head-Gordon, Martin. Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS. United States. doi:10.1063/1.5031027.
Hait, Diptarka, and Head-Gordon, Martin. Mon . "Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS". United States. doi:10.1063/1.5031027.
@article{osti_1435669,
title = {Communication: xDH double hybrid functionals can be qualitatively incorrect for non-equilibrium geometries: Dipole moment inversion and barriers to radical-radical association using XYG3 and XYGJ-OS},
author = {Hait, Diptarka and Head-Gordon, Martin},
abstractNote = {},
doi = {10.1063/1.5031027},
journal = {Journal of Chemical Physics},
number = 17,
volume = 148,
place = {United States},
year = {Mon May 07 00:00:00 EDT 2018},
month = {Mon May 07 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on May 2, 2019
Publisher's Accepted Manuscript

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