Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
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DOI：
10.1039/b810189b
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发表时间：
2008-01-01
影响因子：
3.3
通讯作者：
Head-Gordon, Martin
中科院分区：
文献类型：
--
作者：
Chai, Jeng-Da;Head-Gordon, Martin
我们报告了最近提出的长程校正（LC）混合密度泛函[J. - D. Chai和M. Head-Gordon，J. Chem. Phys.，2008，128，084106]以包括经验原子-原子色散校正。所得功能性omega B 97 X-D在热化学、动力学和非共价相互作用方面具有令人满意的准确度。测试表明，对于非共价体系，omega B 97 X-D显示出比其他经验色散校正密度泛函略有改善，而对于共价体系和动力学，它表现得更好。相对于我们以前的功能，如欧米茄B 97 X，新的功能是显着上级的非键合相互作用，并在键合相互作用的性能非常相似。
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omega B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omega B97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as omega B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.