Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
J Chem Theory Comput. 2021 Jul 13;17(7):3967-3973. doi: 10.1021/acs.jctc.1c00162. Epub 2021 Jun 17.
Noncovalent intermolecular interactions are very important in many research areas. Therefore, it is vital to understand the extent to which approximate density functionals give a proper description of noncovalent interactions. Previous research has demonstrated that some approximate density functionals can predict usefully accurate interaction energies for many noncovalent systems; however, most of that work is limited to small and moderate-sized molecules. Very recently though, accurate benchmarks have become available for some very large molecules. The present work applies 21 approximate density functionals to compute the binding energies of seven large molecular systems that have a number of atoms ranging from 200 to 910. The results are judged by comparison to the recently published CIM-DLPNO-CCSD(T) results, which are assumed to provide a reliable benchmark. The five most accurate methods among those tested are found to be PW6B95-D4, PW6B95-D3(BJ), revM11, M06-L, and MN15.
非共价分子间相互作用在许多研究领域都非常重要。因此，了解近似密度泛函在多大程度上可以对非共价相互作用进行适当描述是至关重要的。先前的研究表明，一些近似密度泛函可以为许多非共价体系预测出有用的、准确的相互作用能；然而，大多数研究仅限于小至中等大小的分子。然而，最近已经有一些非常大的分子的准确基准可用。本工作应用 21 种近似密度泛函来计算七个具有 200 到 910 个原子的大分子体系的结合能。通过与最近发表的 CIM-DLPNO-CCSD(T)结果进行比较来判断结果，这些结果被认为是可靠的基准。在所测试的方法中，发现最准确的五种方法是 PW6B95-D4、PW6B95-D3(BJ)、revM11、M06-L 和 MN15。
