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

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
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Zusammenfassung: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.
ISSN:1463-9076
1463-9084
DOI:10.1039/c1cp22592h