4.6 Article

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 45, Pages 20104-20107

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22592h

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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.

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