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

研究成果: Article査読

211 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)547-554
ページ数8
ジャーナルChemical Physics Letters
319
5-6
DOI
出版ステータスPublished - 2000 3月 24
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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