Chen Jien-Lian, Sun Yi-Lun, Wu Kuo-Jui, Hu Wei-Ping
Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi 621, Taiwan.
J Phys Chem A. 2008 Feb 7;112(5):1064-70. doi: 10.1021/jp0758871. Epub 2008 Jan 16.
We have systematically tested the performance of several pure and hybrid versions of density functional methods on different types of molecular energies by combining energies calculated using more than one basis sets. Most hybrid functionals show important performance improvement as compared to methods using only a single basis set. The results suggest that, in many cases, scaling the basis set corrections is also important for density functional theory calculation. The best method, the B1B95 functional using the cc-pVDZ/cc-pVTZ/aug-cc-pVDZ basis set combination, achieves an average accuracy of 1.76 kcal/mol on a database of 109 atomization energies, 38 hydrogen-transfer barrier heights, 38 non-hydrogen-transfer barrier heights, 13 ionization potentials, and 13 electron affinities.
我们通过结合使用多种基组计算得到的能量，系统地测试了几种纯密度泛函方法和混合密度泛函方法在不同类型分子能量上的性能。与仅使用单一基组的方法相比，大多数混合泛函显示出重要的性能提升。结果表明，在许多情况下，对基组校正进行缩放对于密度泛函理论计算也很重要。最佳方法是使用cc-pVDZ/cc-pVTZ/aug-cc-pVDZ基组组合的B1B95泛函，在包含109个原子化能、38个氢转移势垒高度、38个非氢转移势垒高度、13个电离势和13个电子亲和势的数据库上，平均准确度达到1.76千卡/摩尔。
