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

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 o...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2011-12, Vol.13 (45), p.20104-20107
Hauptverfasser:	KOZUCH, Sebastian, MARTIN, Jan M. L
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Chemistry Computational efficiency Correlation Dispersions Exact sciences and technology Functionals General and physical chemistry Physical chemistry Searching
Online-Zugang:	Volltext
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