Advertisement

Theoretica chimica acta

, Volume 34, Issue 2, pp 105–114 | Cite as

Configuration interaction by the method of bonded functions, some preliminary calculations

  • Geerd H. F. Diercksen
  • B. T. Sutcliffe
Commentationes

Abstract

A resumé of Boys' approach to configuration interaction calculations is presented, and a program suitable to perform such calculations is described in some detail. The results of a preliminary calculation on water, together with some timings are presented.

Key words

Configuration interaction Bonded functions Water Program timings 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Diercksen,G.H.F.: Theoret. Chim. Acta (Berl.) 33, 1 (1974)Google Scholar
  2. 2.
    McWeeny,R., Sutcliffe,B.T.: Methods of molecular quantum mechanics, p. 51. London: Academic PressGoogle Scholar
  3. 3.
    McWeeny,R.: Proc. Roy. Soc. (London) A 223, 63 (1954)Google Scholar
  4. 4.
    Reeves,C.M.: Ph. D. Thesis, Cambridge 1957Google Scholar
  5. 5.
    Boys,S.F., Reeves,C.M., Shavitt,I.: Nature 178, 1207 (1956)Google Scholar
  6. 6.
    Cooper,I.L., McWeeny,R.: J. Chem. Phys. 44, 226 (1966)Google Scholar
  7. 7.
    Sutcliffe,B.T.: J. Chem. Phys. 45, 235 (1966)Google Scholar
  8. 8.
    Roos,B.: USIP Report 72-08 (1972), Institute of Physics, University of Stockholm; Chem. Phys. Letters 15, 153 (1972)Google Scholar
  9. 9.
    Neumann,D.B. et al.: Polyatom V/2 System Manual, available from QCPE. Chemistry Department, Indiana University, Bloomington, Indiana 47401, USAGoogle Scholar
  10. 10.
    Diercksen,G.H.F., Kraemer,W.P.: Molecular Program System, Reference Manual, Special Technical Report, Max-Planck-Institut für Physik und Astrophysik, München (To be published)Google Scholar
  11. 11.
    Reeves,C.M.: Commun. ACM 9, 276 (1966)Google Scholar
  12. 12.
    Yoshimine,M.: J. Comp. Phys. 11, 449 (1973)Google Scholar
  13. 13.
    de Vries, H.L., Diercksen, G.H.F.: (To be published)Google Scholar
  14. 14.
    Diercksen,G.H.F.: Theoret. Chim. Acta (Berl.) 21, 335 (1971)Google Scholar

Copyright information

© Springer-Verlag 1974

Authors and Affiliations

  • Geerd H. F. Diercksen
    • 1
  • B. T. Sutcliffe
    • 2
  1. 1.Max-Planck-Institut für Physik und AstrophysikMünchenGermany
  2. 2.University of YorkYorkEngland

Personalised recommendations