A fifth-order perturbation comparison of electron correlation theories

https://doi.org/10.1016/S0009-2614(89)87395-6Get rights and content

Abstract

Electron correlation theories such as configuration interaction (CI), coupled-cluster theory (CC), and quadratic configuration interaction (QCI) are assessed by means of a Møller-Plesset perturbation expansion of the correlation energy up to fifth order. The computational efficiencies and relative merits of the different techniques are outlined. A new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupled-cluster models.

References (32)

  • R.J. Bartlett et al.

    Chem. Phys. Letters

    (1977)
    R.J. Bartlett et al.

    J. Chem. Phys.

    (1978)
    R.J. Bartlett et al.

    Chem. Phys. Letters

    (1983)
  • S.A. Kucharski et al.

    Advan. Quantum Chem.

    (1986)
  • S.R. Langhoff et al.

    Intern. J. Quantum Chem.

    (1974)
  • G.D. Purvis et al.

    J. Chem. Phys.

    (1982)
  • K. Raghavachari, J.A. Pople and M. Head-Gordon, in: Many-body methods in quantum chemistry (Springer, Berlin), to be...
  • K. Raghavachari, G.W. Trucks, J.A. Pople and E. Replogle, to be...
  • W.J. Hehre et al.
    (1986)
  • C. Møller et al.

    Phys. Rev.

    (1934)
  • J.A. Pople et al.

    Intern. J. Quantum Chem. Symp.

    (1976)
  • R. Krishnan et al.

    Intern. J. Quantum Chem.

    (1978)
  • R. Krishnan et al.

    J. Chem. Phys.

    (1980)
    M.J. Frisch et al.

    Chem. Phys. Letters

    (1980)
  • I. Shavitt
  • J.A. Pople et al.

    Intern. J. Quantum Chem. Symp.

    (1977)
  • J. Číẑek

    J. Chem. Phys.

    (1966)
  • J. Číẑek et al.

    Intern. J. Quantum Chem.

    (1971)
    J. Paldus et al.

    Phys. Rev. A

    (1972)
  • P.R. Taylor et al.

    Chem. Phys. Letters

    (1976)

    • Cited by (0)

    View full text
    Copyright © 1989 Published by Elsevier B.V.