Accurate computations of the structures and binding energies of the imidazole ⋯benzene and pyrrole ⋯benzene complexes

Sandra Ahnen, Anna Sophia Hehn, Konstantinos D. Vogiatzis, Maria A. Trachsel, Samuel Leutwyler, Wim Klopper

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

Using explicitly-correlated coupled-cluster theory with single and double excitations, the intermolecular distances and interaction energies of the T-shaped imidazole⋯benzene and pyrrole⋯benzene complexes have been computed in a large augmented correlation-consistent quadruple-zeta basis set, adding also corrections for connected triple excitations and remaining basis-set-superposition errors. The results of these computations are used to assess other methods such as Møller-Plesset perturbation theory (MP2), spin-component-scaled MP2 theory, dispersion-weighted MP2 theory, interference-corrected explicitly-correlated MP2 theory, dispersion-corrected double-hybrid density-functional theory (DFT), DFT-based symmetry-adapted perturbation theory, the random-phase approximation, explicitly-correlated ring-coupled-cluster-doubles theory, and double-hybrid DFT with a correlation energy computed in the random-phase approximation.

Original languageEnglish (US)
Pages (from-to)17-22
Number of pages6
JournalChemical Physics
Volume441
DOIs
StatePublished - Sep 30 2014

Keywords

  • Basis-set limit
  • Coupled-cluster theory
  • Double-hybrid density functionals
  • Explicitly-correlated wavefunctions
  • Noncovalent interactions
  • Random-phase approximation

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