Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
复制标题
DOI：
10.1039/b416937a
复制
发表时间：
2005-12
影响因子：
3.3
通讯作者：
Yan Zhao;B. Lynch;D. Truhlar
中科院分区：
文献类型：
--
作者：
Yan Zhao;B. Lynch;D. Truhlar
结合相关波函数法和密度泛函法，提出了一种新的多系数相关法。新方法是混合密度泛函理论的推广，可称为多系数外推密度泛函理论。用G3SX、G3SX（MP3）、CBS-Q和MCCM/3等方法计算了原子化能、势垒高度、电离势和电子亲和度。这些结果表明，与成本相当的纯波函数方法相比，多系数外推密度泛函理论对热化学和热化学动力学更为准确。作为这项工作的副产品，我们优化了一种新的混合元密度泛函理论，称为TPSS1KCIS，它具有优异的热化学性能。
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.