Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
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DOI：
10.1021/ct300715s
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发表时间：
2013-01-01
影响因子：
5.5
通讯作者：
Chai, Jeng-Da
中科院分区：
文献类型：
--
作者：
Lin, You-Sheng;Li, Guan-De;Chai, Jeng-Da
通过结合 DFT-D3 改进的经验原子-原子色散校正 [Grimme, S.;安东尼，J.；埃利希，S.；克里格，H.J.化学。物理。 2010, 132, 154104]，提出了两种长程校正（LC）混合密度泛函。与常见的全局和 LC 混合泛函相比，我们所得的 LC 混合泛函 omega M06-D3 和 omega B97X-D3 被证明在热化学、动力学、非共价相互作用、前沿轨道能量、基本能隙和长程电荷转移激发等广泛应用中都是准确的。相对于 omega B97X-D [Chai, J.-D.；海德戈登，物理学硕士。化学。化学。物理。 2008, 10, 6615]，omega B97X-D3（对 omega B97X-D 进行了改进的色散校正的重新优化）对于非键相互作用表现出优异的性能，对于键相互作用的性能相似，而 omega M06-D3 对于一般应用表现出优异的性能。
By incorporating the improved empirical atom-atom dispersion corrections from DFT-D3 [Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104], two long-range corrected (LC) hybrid density functionals are proposed. Our resulting LC hybrid functionals, omega M06-D3 and omega B97X-D3, are shown to be accurate for a very wide range of applications, such as thermochemistry, kinetics, noncovalent interactions, frontier orbital energies, fundamental gaps, and long-range charge-transfer excitations, when compared with common global and LC hybrid functionals. Relative to omega B97X-D [Chai, J.-D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615], omega B97X-D3 (reoptimization of omega B97X-D with improved dispersion corrections) is shown to be superior for nonbonded interactions, and similar in performance for bonded interactions, while omega M06-D3 is shown to be superior for general applications.