A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods

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Abstract

The coupled-cluster method restricted to single and double excitations from a closed-shell reference function (CCSD) and the corresponding quadratic configuration interaction method (QCISD) are formulated in terms of quantities which can be computed directly from the two-electron integrals in AO basis. A simple yet effective method to accelerate convergence in Brueckner coupled-cluster (BCCD) calculations is also described. Using this procedure BCCD calculations require no more effort than CCSD calculations. In order to compare the accuracy of all three methods potential energy functions and spectroscopic constants have been calculated for N2, CO, F2, and HF using large basis sets.

References (47)

  • G.E. Scuseria et al.

    Chem. Phys. Letters

    (1988)
  • N.C. Handy et al.

    Chem. Phys. Letters

    (1989)
  • K. Raghavachari et al.

    Chem. Phys. Letters

    (1990)
  • G.E. Scuseria et al.

    Chem. Phys. Letters

    (1987)
  • M. Head-Gordon et al.

    Chem. Phys. Letters

    (1988)
  • R. Ahlrichs et al.

    Chem. Phys. Letters

    (1989)
  • P. Pulay

    Chem. Phys. Letters

    (1980)
  • T.J. Lee et al.

    Chem. Phys. Letters

    (1988)
  • G.E. Scuseria et al.

    Chem. Phys. Letters

    (1986)
  • E.R. Davidson

    J. Comput. Phys.

    (1975)
  • P.J. Knowles et al.

    Chem. Phys. Letters

    (1991)
  • G.E. Scuseria et al.

    Chem. Phys. Letters

    (1988)
  • V. Kellö et al.

    Chem. Phys. Letters

    (1988)
  • K. Raghavachari et al.

    Chem. Phys. Letters

    (1989)
  • G.F. Scuseria et al.

    Chem. Phys. Letters

    (1988)
  • J. Čížek

    J. Chem. Phys.

    (1966)
  • J. Čížek

    Advan. Chem. Phys.

    (1969)
  • J. Čížek et al.

    Intern. J. Quantum Chem.

    (1971)
  • G.D. Purvis et al.

    J. Chem. Phys.

    (1982)
  • J. Noga et al.

    J. Chem. Phys.

    (1987)
  • M. Head-Gordon et al.

    J. Chem. Phys.

    (1987)
  • J. Čížek et al.

    Physica Scripta

    (1980)
  • R.J. Bartlett et al.

    Physica Scripta

    (1980)
  • Cited by (0)

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