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Title: Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory

The aim of this study is to present a performance test of optimally tuned long-range corrected (LRC) functionals applied to the symmetry-adapted perturbation theory (SAPT). In the present variant, the second-order energy components are evaluated at the coupled level of theory. We demonstrate that the generalized Kohn-Sham (GKS) description of monomers with optimally tuned LRC functionals may be essential for the quality of SAPT interaction energy components. This is connected to the minimization of a many-electron self-interaction error and exemplified by two model systems: polyacetylenes of increasing length and stretching of He{sub 3}{sup +}. Next we provide a comparison of SAPT approaches based on Kohn-Sham and GKS description of the monomers. We show that LRC leads to results better or comparable with the hitherto prevailing asymptotically corrected functionals. Finally, we discuss the advantages and possible limitations of SAPT based on LRC functionals.
Authors:
;  [1] ;  [2] ;  [3] ;  [1] ;  [4] ;  [5]
  1. Faculty of Chemistry, University of Warsaw, 02-093 Warsaw, Pasteura 1 (Poland)
  2. Faculty of Chemistry, University of Duisburg-Essen, Universitätsstraße 5, 45117 Essen (Germany)
  3. (Poland)
  4. (United States)
  5. Department of Chemistry, Oakland University, Rochester, Michigan 48309-4477 (United States)
Publication Date:
OSTI Identifier:
22436546
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; COMPARATIVE EVALUATIONS; ELECTRONS; HYBRIDIZATION; INTERACTIONS; MINIMIZATION; MONOMERS; PERTURBATION THEORY; POLYACETYLENES