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Issue 1, 2005
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Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

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Abstract

We have developed a new kind of multi-coefficient correlation method (MCCM) by empirically mixing correlated wave function methods and density functional methods. The new methods constitute a generalization of hybrid density functional theory and may be called multi-coefficient extrapolated density functional theory. Results by the new methods are compared to those obtained by G3SX, G3SX(MP3), CBS-Q and MCCM/3 for calculations of atomization energies, barrier heights, ionization potentials and electron affinities. These results show that the multi-coefficient extrapolated density functional theory is more accurate for thermochemistry and thermochemical kinetics than the pure wave function methods of comparable cost. As a byproduct of this work we optimized a new hybrid meta density functional theory called TPSS1KCIS, which has excellent performance for thermochemistry.

Graphical abstract: Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

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Article information


Submitted
04 Nov 2004
Accepted
11 Nov 2004
First published
10 Dec 2004

Phys. Chem. Chem. Phys., 2005,7, 43-52
Article type
Paper

Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics

Y. Zhao, B. J. Lynch and D. G. Truhlar, Phys. Chem. Chem. Phys., 2005, 7, 43
DOI: 10.1039/B416937A

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