The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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DOI：
10.1007/s00214-007-0310-x
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发表时间：
2008-05-01
影响因子：
1.7
通讯作者：
Truhlar, Donald G.
中科院分区：
文献类型：
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作者：
Zhao, Yan;Truhlar, Donald G.
我们提出了两个新的混合亚交换相关泛函，称为M06和M06-2X。M06泛函是包括过渡金属和非金属的参数化泛函，而M06-2X泛函是高度非定域泛函，具有两倍的非局域交换量(2X)，并且它只对非金属进行参数化。泛函与先前发表的M06-L局部泛函和M06-HF全Hartree-Fock泛函一起构成了M06互补泛函套件。我们通过比较它们与其他12个泛函和Hartree-Fock理论在29个不同数据库中的403个能量数据的性能来评估这四个泛函，这些数据库包括10个热化学数据库、4个动力学数据库、8个非共价相互作用数据库、3个过渡金属成键数据库、1个金属原子激发能数据库和3个分子激发能数据库。我们还举例说明了这17种方法在包含40个键长的三个数据库和包含38个振动频率和15个振动零点能量的数据库中的性能。我们推荐M06-2X泛函用于涉及主基团热化学、动力学、非共价相互作用以及价和里德堡态的电子激发能的应用。我们推荐M06官能团用于有机金属和无机金属化学以及非共价相互作用。
We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, whereas the M06-2X functional is a high-nonlocality functional with double the amount of nonlocal exchange (2X), and it is parametrized only for nonmetals. The functionals, along with the previously published M06-L local functional and the M06-HF full-Hartree-Fock functionals, constitute the M06 suite of complementary functionals. We assess these four functionals by comparing their performance to that of 12 other functionals and Hartree-Fock theory for 403 energetic data in 29 diverse databases, including ten databases for thermochemistry, four databases for kinetics, eight databases for noncovalent interactions, three databases for transition metal bonding, one database for metal atom excitation energies, and three databases for molecular excitation energies. We also illustrate the performance of these 17 methods for three databases containing 40 bond lengths and for databases containing 38 vibrational frequencies and 15 vibrational zero point energies. We recommend the M06-2X functional for applications involving main-group thermochemistry, kinetics, noncovalent interactions, and electronic excitation energies to valence and Rydberg states. We recommend the M06 functional for application in organometallic and inorganometallic chemistry and for noncovalent interactions.