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

Research output: Contribution to journalArticle

204 Citations (Scopus)

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
Publication statusPublished - 2000 Mar 24
Externally publishedYes

Fingerprint

Electron correlations
Benzene
naphthalene
Dimers
benzene
dimers
attraction
electrons
interactions
T shape
energy
excitation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

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. / Tsuzuki, Seiji; Uchimaru, Tadafumi; Matsumura, Kazunari; Mikami, Masuhiro; Tanabe, Kazutoshi.

In: Chemical Physics Letters, Vol. 319, No. 5-6, 24.03.2000, p. 547-554.

Research output: Contribution to journalArticle

@article{bc86274e5e2446c399df9c01f950bd50,
title = "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",
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.",
author = "Seiji Tsuzuki and Tadafumi Uchimaru and Kazunari Matsumura and Masuhiro Mikami and Kazutoshi Tanabe",
year = "2000",
month = "3",
day = "24",
language = "English",
volume = "319",
pages = "547--554",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "5-6",

}

TY - JOUR

T1 - Effects of the higher electron correlation correction on the calculated intermolecular interaction energies of benzene and naphthalene dimers

T2 - Comparison between MP2 and CCSD(T) calculations

AU - Tsuzuki, Seiji

AU - Uchimaru, Tadafumi

AU - Matsumura, Kazunari

AU - Mikami, Masuhiro

AU - Tanabe, Kazutoshi

PY - 2000/3/24

Y1 - 2000/3/24

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0000712654&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000712654&partnerID=8YFLogxK

M3 - Article

VL - 319

SP - 547

EP - 554

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -