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

Literature Information

Publication Date 2011-10-12
DOI 10.1039/C1CP22592H
Impact Factor 3.676
Authors

Sebastian Kozuch


View Original

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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