Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods
Basis set limit coupled cluster study of h-bonded systems and assessment of more approximate methods
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DOI：
10.1021/jp072431a
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发表时间：
2007-11-01
影响因子：
2.9
通讯作者：
Klopper, Wim
中科院分区：
文献类型：
--
作者：
Boese, A. Daniel;Martin, Jan M. L.;Klopper, Wim
氢键在化学和生物学中都是极其重要的。由于密度泛函理论和从头算方法的适用性扩展到更大的系统和液体，这种相互作用的准确描述是可取的。然而，通常缺乏参考数据，从头计算只能在非常小的基组中进行。在这里，我们提出了高水平的[CCSD（T）]从头计算参考计算在一个大的氢键系统的基础上设置的限制，并评估二阶微扰理论（MP2）的准确性。使用基组外推的几何形状和离解能的可能性进行了讨论，以及R12方法和密度泛函和局部相关方法的结果。
Hydrogen bonds are of utmost importance in both chemistry and biology. As the applicability of density functional theory and ab initio methods extends to ever larger systems and to liquids, an accurate description of such interactions is desirable. However, reference data are often lacking, and ab initio calculations are only possible and done in very small basis sets. Here, we present high level [CCSD(T)] ab initio reference calculations at the basis set limit on a large set of hydrogen-bonded systems and assess the accuracy of second-order perturbation theory (MP2). The possibilities of using basis set extrapolations for geometries and dissociation energies are discussed as well as the results of R12 methods and density functional and local correlation methods.