Elsevier

Chemical Physics Letters

Volume 165, Issue 6, 2 February 1990, Pages 513-522
Chemical Physics Letters

Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods

https://doi.org/10.1016/0009-2614(90)87031-LGet rights and content

Abstract

In critical cases, single-reference correlated methods like coupled-cluster theory or its quadratic CI approximations fail because of the importance of additional highly excited excitations that cannot usually be included, like connected triple and quadruple excitations. Here we present the first, non-iterative method to evaluate the full set of fifth-order corrections to CCSD and QCISD and assess their accuracy compared to full CI for the very sensitive Be2 curve and other cases.

References (25)

  • Y.S. Lee et al.

    J. Chem. Phys.

    (1984)
  • C. Sosa et al.

    J. Chem. Phys.

    (1988)
  • J. Noga et al.

    J. Chem. Phys.

    (1989)
  • J.A. Pople et al.

    J. Chem. Phys.

    (1987)
  • R.J. Bartlett and S.A. Kucharski, Computer Phys. Rept., to be...
  • K. Raghavachari et al.

    Chem. Phys. Letters

    (1989)
  • R.J. Harrison et al.

    Chem. Phys. Letters

    (1983)
  • R.J. Bartlett

    J. Phys. Chem.

    (1989)
  • R.J. Bartlett et al.

    Intern. J. Quantum Chem.

    (1978)
    R.J. Bartlett et al.

    Physica Scripta

    (1980)
  • G.D. Purvis et al.

    J. Chem. Phys.

    (1982)
  • W.D. Laidig et al.

    Chem. Phys. Letters

    (1984)
    L. Meissner et al.

    Intern. J. Quantum Chem.

    (1988)
  • J. Noga et al.

    Chem. Phys. Letters

    (1987)
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    1

    Permanent address: Silesian University, Chemistry Department, Szkolna 9, 40-006 Katowice, Poland.

    2

    Permanent address: Slovak Academy of Sciences, Institute of Inorganic Chemistry, 84236 Bratislava, Czechoslovakia.

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