期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 7, 期 1, 页码 43-52出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b416937a
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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.
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