How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals
How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals
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DOI：
10.1039/c0ob00477d
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发表时间：
2011-01-01
影响因子：
3.2
通讯作者：
Goodman, Jonathan M.
中科院分区：
文献类型：
--
作者：
Simon, Luis;Goodman, Jonathan M.
已经有许多用于基态的计算方法的比较，但对有机反应的研究通常需要对过渡态的计算，而这些计算方法提供了不同的测试。我们用HF和12种不同的泛函(包括GGA、杂化GGA和杂化GGA方法)计算了19个共价键形成过渡态的几何构型。结果表明，对于TS几何形状的计算，B3LYP的精度仅略低于新的方法，计算成本更高，对积分网格的选择也不那么敏感。我们的结论是，B3LYP和相关泛函的使用仍然适用于许多有机反应机理的研究。
There have been many comparisons of computational methods applied to ground states, but studies of organic reactions usually require calculations on transition states, and these provide a different test of the methods. We present calculations of the geometries of nineteen covalent-bond forming transition states using HF and twelve different functionals, including GGA, hybrid-GGA and hybrid meta-GGA approaches. For the calculation of the TS geometries, the results suggest that B3LYP is only slightly less accurate than newer, computationally more expensive methods, and is less sensitive to choice of integration grid. We conclude that the use of B3LYP and related functionals is still appropriate for many studies of organic reaction mechanisms.