Minimally augmented Karlsruhe basis sets
Minimally augmented Karlsruhe basis sets
复制标题
DOI：
10.1007/s00214-010-0846-z
复制
发表时间：
2011
影响因子：
1.7
通讯作者：
Jingjing Zheng;Xuefei Xu;D. Truhlar
中科院分区：
文献类型：
--
作者：
Jingjing Zheng;Xuefei Xu;D. Truhlar
我们提出了一个扩展的基础上提出的Ahlrichs和同事在卡尔斯鲁厄（这些基础集被指定为第二代默认或“def 2”的基础设置在theTurbomolprogram）。卡尔斯鲁厄基组是非常有吸引力的，因为它们构成了平衡和经济的基础设置的分级质量，从部分极化的双ζ重极化的四重ζ的所有元素氡（Z= 86）。该扩展包括添加一个最小的扩散功能的一个子集的元素。这产生标记为最小增广或以“ma”作为前缀的基集。我们发现，扩散功能是不太重要的def 2基组，因为他们是Pople基组，但他们仍然是必要的势垒高度和电子亲和势的良好结果。我们为各种数据集和代表性案例提供了此扩展的评估和验证。我们建议新的ma-TZVP基组的密度泛函理论的通用应用。
We propose an extension of the basis sets proposed by Ahlrichs and coworkers at Karlsruhe (these basis sets are designated as the second-generation default or “def2” basis sets in theTurbomoleprogram). The Karlsruhe basis sets are very appealing because they constitute balanced and economical basis sets of graded quality from partially polarized double zeta to heavily polarized quadruple zeta for all elements up to radon (Z= 86). The extension consists of adding a minimal set of diffuse functions to a subset of the elements. This yields basis sets labeled minimally augmented or with “ma” as a prefix. We find that diffuse functions are not quite as important for the def2 basis sets as they are for Pople basis sets, but they are still necessary for good results on barrier heights and electron affinities. We provide assessments and validations of this extension for a variety of data sets and representative cases. We recommend the new ma-TZVP basis set for general-purpose applications of density functional theory.