Elsevier

Chemical Physics Letters

Volume 182, Issue 5, 9 August 1991, Pages 511-518
Chemical Physics Letters

The multi-reference Hilbert space coupled-cluster study of the Li2 molecule. Application in a complete model space

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Abstract

The ground and three low-lying excited states of the Li2 molecule are studied by our new multi-reference fully quadratic Hilbert space coupled-cluster method, using a complete model space of four reference functions. DZ and DZP results are reported and compared with full-Cl. The deviations are usually within the range of a few tenths of microhenry. Questions of convergence, including the modification of the one-electron potential and its critical influence on the computational performance of the present method are discussed.

References (44)

  • R.J. Bartlett et al.
  • R.J. Bartlett

    J. Phys. Chem.

    (1988)
  • B.O. Roos et al.

    Chem. Phys.

    (1980)
    L.M. Cheung et al.

    Intern. J. Quantum Chem.

    (1979)
    H. Lischka et al.

    Intern. J. Quantum Chem. Symp.

    (1981)
  • A. Banerjee et al.

    Intern. J. Quantum Chem.

    (1981)
    M.R. Hoffmann et al.

    J. Chem. Phys.

    (1988)
  • L. Meissner et al.

    Intern. J. Quantum Chem.

    (1988)
    b L. Meissner, PhD Thesis, Nicholas Copernicus University, Torun, Poland, in...
  • S. Pal et al.

    Chem. Phys. Letters

    (1987)
    S. Pal et al.

    Chem. Phys. Letters

    (1987)
    S. Pal et al.

    J. Chem. Phys.

    (1988)
    R. Mattie et al.
  • D. Mukherjee et al.

    Pramana

    (1975)
    D. Mukherjee et al.

    Mol. Phys.

    (1975)
    D. Mukherjee et al.

    Mol. Phys.

    (1977)
  • T. Takada et al.

    J. Chem. Phys.

    (1984)
    X.C. Wang et al.

    J. Chem. Phys.

    (1987)
  • D.D. Konowalow et al.

    J. Chem. Phys.

    (1979)
    D.D. Konowalow et al.

    J. Chem. Phys.

    (1977)
    D.D. Konowalow et al.

    J. Mol. Spectry

    (1983)
  • S. Zarrabian et al.

    Chem. Phys. Letters

    (1989)
    R.J. Harrison et al.

    Chem. Phys. Letters

    (1989)
  • S. Huzinaga

    J. Chem. Phys.

    (1965)
  • G.D. Purvis et al.

    Intern. J. Quantum Chem.

    (1983)
  • K.A. Brueckner

    Phys. Rev.

    (1955)
    K.A. Brueckner

    Phys. Rev.

    (1955)
    K.A. Brueckner et al.

    Phys. Rev.

    (1955)
  • J. Goldstone

    Proc. Roy. Soc. A

    (1957)
  • H.P. Kelly

    Advan. Chem. Phys.

    (1969)
  • R.J. Bartlett

    Ann. Rev. Phys. Chem.

    (1981)
  • F. Coester

    Nucl. Phys.

    (1958)
    F. Coester et al.

    Nucl. Phys.

    (1960)
  • J. Čížek

    J. Chem. Phys.

    (1966)
    J. Čížek

    Advan. Chem. Phys.

    (1969)
    J. Paldus et al.

    Advan. Quantum Chem.

    (1975)
  • M. Urban et al.

    Methods in computational chemistry

  • S.A. Kucharski et al.

    Advan. Quantum Chem.

    (1986)
  • B. Jeziorski et al.

    Phys. Rev.

    (1981)
  • J. Paldus
  • Cited by (0)

    This work has been supported by US Office of Naval Research.

    1

    Permanent address: Department of Organic Chemistry, Faculty of Chemical Technology, Slovak Technical University, Radlinského 9, 81237 Bratislava, Czechoslovakia.

    2

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

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