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Issue 45, 2011
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DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

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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.

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

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Publication details

The article was received on 11 Aug 2011, accepted on 27 Sep 2011 and first published on 12 Oct 2011


Article type: Communication
DOI: 10.1039/C1CP22592H
Citation: Phys. Chem. Chem. Phys., 2011,13, 20104-20107
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    DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

    S. Kozuch and J. M. L. Martin, Phys. Chem. Chem. Phys., 2011, 13, 20104
    DOI: 10.1039/C1CP22592H

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