Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations (Articolo in rivista)

Type
Label
  • Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/s00214-012-1278-8 (literal)
Alternative label
  • E. Fabiano, F. Della Sala (2012)
    Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations
    in Theoretical Chemistry accounts (Internet)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • E. Fabiano, F. Della Sala (literal)
Pagina inizio
  • 1278 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://www.springerlink.com/content/q3p5263m47327676/ (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 131 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • National Nanotechnology Laboratory (NNL), Istituto di Nanoscienze-CNR, Via per Arnesano 16, 73100, Lecce, Italy Center for Biomolecular Nanotechnologies (CBN) of the Italian Institute of Technology (IIT), Via Barsanti, 73010, Arnesano, Italy (literal)
Titolo
  • Accuracy of basis-set extrapolation schemes for DFT-RPA correlation energies in molecular calculations (literal)
Abstract
  • We construct a reference benchmark set for atomic and molecular random phase approximation (RPA) correlation energies in a density functional theory framework at the complete basis-set limit. This set is used to evaluate the accuracy of some popular extrapolation schemes for RPA all-electron molecular calculations. The results indicate that for absolute energies, accurate results, clearly outperforming raw data, are achievable with two-point extrapolation schemes based on quintuple- and sextuple-zeta basis sets. Moreover, we show that results in good agreement with the benchmark can also be obtained by using a semiempirical extrapolation procedure based on quadruple- and quintuple-zeta basis sets. Finally, we analyze the performance of different extrapolation schemes for atomization energies. (literal)
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