DSD-PBEP86：寻找最佳双杂化密度泛函理论，结合自旋分量缩放的 MP2 和色散校正。
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections.
机构信息
Department of Organic Chemistry, Weizmann Institute of Science, IL-76100 Rechovot, Israel.
出版信息
Phys Chem Chem Phys. 2011 Dec 7;13(45):20104-7. doi: 10.1039/c1cp22592h. Epub 2011 Oct 12.
PMID:21993810
Abstract
Spin-component scaled double hybrids including dispersion correction were optimized for many exchange and correlation functionals. Even DSD-LDA performs surprisingly well. DSD-PBEP86 emerged as a very accurate and robust method, approaching the accuracy of composite ab initio methods at a fraction of their computational cost.
摘要
对许多交换关联泛函进行了包括色散校正的自旋分量标度双杂化优化。甚至 DSD-LDA 表现得也非常好。DSD-PBEP86 是一种非常准确和稳健的方法，其计算成本仅为组合从头计算方法的一小部分，达到了相近的精度。
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