Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers: Comparison between MP2 and CCSD(T) calculations

Seiji Tsuzuki, Tadafumi Uchimaru, Kazunari Matsumura, Masuhiro Mikami, Kazutoshi Tanabe

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Abstract

Intermolecular interaction energies of parallel and T-shape benzene dimers and parallel naphthalene dimer were calculated with MP2, MP3, MP4(SDQ), MP4(SDTQ), CCSD and CCSD(T) electron correlation corrections using several basis sets. The MP2 calculations considerably overestimated the attraction compared to the CCSD(T) ones. The MP2 correlation interaction energies, the differences between the HF and MP2 interaction energies, were 21-38% larger than the corresponding CCSD(T) ones. The MP4(SDQ) and CCSD calculations substantially underestimated the attraction compared to MP4(SDTQ) and CCSD(T), which indicated the importance of triple excitation. The estimated CCSD(T) interaction energies of the three dimers with reasonably large basis sets were -1.74, -2.50 and -5.69 kcal/mol, respectively.

Original languageEnglish
Pages (from-to)547-554
Number of pages8
JournalChemical Physics Letters
Volume319
Issue number5-6
DOIs
Publication statusPublished - 2000 Mar 24

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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