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Long-range corrected double-hybrid density functionals

J. Chem. Phys. 131, 174105 (2009); doi:10.1063/1.3244209

Published 3 November 2009

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Jeng-Da Chai1,2 and Martin Head-Gordon1
1Department of Chemistry, University of California, Berkeley, Berkeley, California 94720, USA and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
2Department of Physics, National Taiwan University, Taipei 10617, Taiwan
We extend the range of applicability of our previous long-range corrected (LC) hybrid functional, omegaB97X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)], with a nonlocal description of electron correlation, inspired by second-order Møller–Plesset (many-body) perturbation theory. This LC “double-hybrid” density functional, denoted as omegaB97X-2, is fully optimized both at the complete basis set limit (using 2-point extrapolation from calculations using triple and quadruple zeta basis sets), and also separately using the somewhat less expensive 6-311++G(3df,3pd) basis. On independent test calculations (as well as training set results), omegaB97X-2 yields high accuracy for thermochemistry, kinetics, and noncovalent interactions. In addition, owing to its high fraction of exact Hartree–Fock exchange, omegaB97X-2 shows significant improvement for the systems where self-interaction errors are severe, such as symmetric homonuclear radical cations. ©2009 American Institute of Physics
History: Received 13 July 2009; accepted 17 September 2009; published 3 November 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/174105/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.eg
    Exchange-correlation functionals (in current density functional theory) (atoms and molecules)
  • 31.15.V-
    Electron correlation calculations for atoms, ions and molecules
  • 31.15.xp
    Perturbation theory in atomic and molecular physics
  • 31.15.xr
    Self-consistent-field methods in atomic and molecular physics
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

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