Advertisement

Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

On the pairing of the natural orbitals for projected broken symmetry states

Abstract

A pairing scheme for the natural orbitals of projected broken symmetry states, which can be expressed as a superposition of two generally non-orthogonal Slater determinants, is presented. The results obtained here are generalizations of a pairing scheme representation of natural orbitals derived recently by Hendeković within the complex molecular orbital method. As a simple example the Kekulé structure of benzene is discussed.

This is a preview of subscription content, log in to check access.

References

  1. 1.

    See e.g. Methods of electronic structure theory (ed. H. F. Schaefer III) vol. III. New York: Plenum Press 1977

  2. 2.

    Löwdin, P.-O.: Phys. Rev. 97, 1474, 1490, 1509 (1955)

  3. 3.

    Broer-Braam, H. B.: Localized orbitals and broken symmetry in molecules. Thesis, The University of Groningen, 1981

  4. 4.

    Hendeković, J., Pavlović, M.: Chem. Phys. Letters 73, 381 (1980); Hendeković, J.: J. Chem. Phys. Lett. 76, 593 (1980)

  5. 5.

    Hendeković, J.: Int. J. Quantum Chem. 8, 799 (1974) and references therein

  6. 6.

    Löwdin, P.-O.: In: Quantum theory of atoms, molecules and solid state p. 601, Löwdin, P.-O., (ed.), New York: Academic Press 1966

  7. 7.

    See e.g. Linderberg, J. & Öhrn, Y.: Propagators in quantum chemistry, chapters 4 and 9 New York: Academic Press 1973

  8. 8.

    Gantmacher, F. R.: The theory of matrices, p. 276 Chelsea 1959

  9. 9.

    Amos, A. T. & Hall, G. G.: Proc. R. Soc. A263, 483 (1961)

  10. 10.

    Martin, R. L.: In: Recent developments and applications of multiconfigurational Hartree-Fock methods, p. 154. NRCC Proceedings no. 10 (1981)

  11. 11.

    Pavlović, M. & Hendeković, J.: Chem. Phys. Letters 77, 377 (1981)

  12. 12.

    Linderberg, J,: (private communication)

Download references

Author information

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Dalgaard, E. On the pairing of the natural orbitals for projected broken symmetry states. Theoret. Chim. Acta 64, 181–186 (1983). https://doi.org/10.1007/BF00551395

Download citation

Key words

  • Natural orbitals
  • Broken symmetry
  • Complex molecular orbital method