Theoretica chimica acta

, Volume 46, Issue 4, pp 291–305 | Cite as

Molecular integrals in the approximate calculation of electronic structure

  • David B. Cook
Original Investigations


A self-consistent set of new proposals is made for the calculation of the largest molecular integrals over orthogonal hybrid orbitals used in “neglect of differential overlap” schemes.

Key words

Neglect of differential overlap 


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  1. 1.
    Cook, D. B.: Theoret. Chim. Acta (Berl.)40, 297 (1975)Google Scholar
  2. 2.
    Cook, D. B., Hollis, P. C., McWeeny, R.: Mol. Phys.13, 573 (1968)Google Scholar
  3. 3.
    Brown, R. D., Roby, K.: Theoret. Chim. Acta (Berl.)16, 194 (1970)Google Scholar
  4. 4.
    McWeeny, R.: Proc. Roy. Soc. (London)A227, 288 (1955)Google Scholar
  5. 5.
    Pople, J. A., Segal, G. A.: J. Chem. Phys.43, 5136 (1965)Google Scholar
  6. 6.
    Linderberg, J.: Chem. Phys. Letters1, 39 (1967)Google Scholar
  7. 7.
    Ruedenberg, K., in: Localisation and delocalisation in quantum chemistry, p. 223. Dordrecht: Reidel 1975Google Scholar
  8. 8.
    Klessinger, M., McWeeny, R.: J. Chem. Phys.42, 3343 (1965)Google Scholar

Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • David B. Cook
    • 1
  1. 1.Department of ChemistryThe University of SheffieldSheffieldUK

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