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

摘要

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 ot 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 tor thermochemistry.