Density-functional expansion methods: Evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations
نویسندگان
چکیده
منابع مشابه
How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals.
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...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3515479