Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Erlangen.
J Phys Chem A. 2011 Oct 20;115(41):11321-30. doi: 10.1021/jp205031e. Epub 2011 Aug 2.
The dispersion correction based on damped atom-atom long-range interaction contributions has been tested for an extended S22 database of intermolecular complexes using density functional theory (DFT) and symmetry adapted perturbation theory (SAPT) to account for the remaining interaction energy contributions. In the case of DFT, the dispersion correction of Grimme (J. Comput. Chem. 2006, 27, 1787) was used, while for SAPT, another damping function has been developed that has been optimized particularly for the database. It is found that both approaches yield about the same accuracy for the mixed-type complexes, while the DFT plus dispersion method performs better for the hydrogen-bridged systems and the SAPT plus dispersion approach is better for the dispersion-dominated complexes if compared with coupled cluster singles-doubles with perturbative triples interaction energies as a reference.
基于阻尼原子-原子长程相互作用贡献的弥散修正已在扩展的 S22 分子间复合物数据库中使用密度泛函理论（DFT）和对称自适应微扰理论（SAPT）进行了测试，以解释剩余的相互作用能贡献。在 DFT 的情况下，使用了格里姆（J. Comput. Chem. 2006, 27, 1787）的弥散修正，而对于 SAPT，则开发了另一种阻尼函数，该函数特别针对该数据库进行了优化。结果发现，这两种方法对于混合类型的复合物都具有大致相同的精度，而对于氢键桥接系统，DFT 加弥散方法的性能更好，对于弥散占主导的复合物，SAPT 加弥散方法的性能更好，如果与耦合簇单双加微扰三分量相互作用能作为参考，则性能更好。
