M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases
M11plus, a Range-Separated Hybrid Meta Functional Incorporating Nonlocal Rung-3.5 Correlation, Exhibits Broad Accuracy on Diverse Databases
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DOI：
10.1021/acs.jpclett.0c00549
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发表时间：
2020-04-16
影响因子：
5.7
通讯作者：
Truhlar, Donald G.
中科院分区：
文献类型：
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作者：
Janesko, Benjamin G.;Verma, Pragya;Truhlar, Donald G.
我们目前的测试最近M11 plus明尼苏达密度泛函的范围广泛的主族和过渡金属化学数据库，其中大部分没有使用在任何明尼苏达泛函的建设。M11 plus是一个结合了长程非局域Hartree-Fock交换和非局域rung-3.5相关的区间分离的杂合Meta功能。M11 plus在主族热化学、动力学和非共价相互作用方面表现良好，尤其是在自由基物种方面表现良好。它在数值上表现良好，在实际计算中，它的计算成本类似于M11的1.2至1.5倍，并且对于三重激发态特别准确，这对密度泛函近似来说是一个困难的挑战。结果表明，非局部rung-3.5相关性是一个广泛有用的成分，为提高密度泛函近似的性能。
We present tests of the recent M11plus Minnesota density functional for a broad range of main-group and transition-metal chemistry databases, most of which were not used in in the construction of any of the Minnesota functionals. M11plus is a range-separated hybrid meta functional combining long-range nonlocal Hartree-Fock exchange with nonlocal rung-3.5 correlation. M11plus performs well for main-group thermochemistry, kinetics, and noncovalent interactions and especially well for radical species. It is numerically well behaved, it has a computational cost that is similar to 1.2 to 1.5 times that of M11 in realistic calculations, and it is particularly accurate for triplet excited states, which is a difficult challenge for density functional approximations. The results show that nonlocal rung-3.5 correlation is a broadly useful ingredient for improving the performance of density functional approximations.