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A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

J. Chem. Phys. 125, 194101 (2006); doi:10.1063/1.2370993

Published 15 November 2006

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Yan Zhao and Donald G. Truhlar
Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455-0431 and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431
We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit and to have good performance for both main-group chemistry and transition metal chemistry. The M06-L functional and 14 other functionals have been comparatively assessed against 22 energetic databases. Among the tested functionals, which include the popular B3LYP, BLYP, and BP86 functionals as well as our previous M05 functional, the M06-L functional gives the best overall performance for a combination of main-group thermochemistry, thermochemical kinetics, and organometallic, inorganometallic, biological, and noncovalent interactions. It also does very well for predicting geometries and vibrational frequencies. Because of the computational advantages of local functionals, the present functional should be very useful for many applications in chemistry, especially for simulations on moderate-sized and large systems and when long time scales must be addressed. ©2006 American Institute of Physics
History: Received 31 July 2006; accepted 28 September 2006; published 15 November 2006
Permalink: http://link.aip.org/link/?JCPSA6/125/194101/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 33.15.Fm
    Molecular bond strengths, dissociation energies
  • 33.15.Mt
    Molecular rotation, vibration, and vibration-rotation constants
  • 82.60.-s
    Chemical thermodynamics
  • YEAR: 2006

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