Skip to main content
SpringerLink
Log in

Pair Correlation Theories

  • Chapter
Methods in Computational Molecular Physics

Part of the book series: NATO ASI Series ((ASIC,volume 113))

Abstract

In this review we first recall in chapter 2 the special features of two-electron wave functions. Chapter 3 deals with the concepts of pairs in n-electron wave functions, the structure of Hamiltonian matrix elements and residual vectors, and the characterization of pair methods in connection with CI (SD) techniques. Chapter 4 is devoted to the discussion of cluster corrections and size consistency problems in order to give an introduction to coupled pair methods.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Hurley, A.C., Lennard-Jones, J., and Pople, J.A.: 1953, Proc. Roy. Soc. (London) A220, 446.

    Article  ADS  MATH  Google Scholar 

  2. Cizek, J.: 1966, J. Chem. Phys. 45, 4256; 1969, Adv. Chem. Phys. 14, 35.

    Article  ADS  Google Scholar 

  3. Cizek, J.: 1966, J. Chem. Phys. 45, 4256; 1969, Adv. Chem. Phys. 14, 35.

    Article  Google Scholar 

  4. Sinanoglu, O.: 1962, J. Chem. Phys. 36, 706; 1969, Adv. Chem. Phys. 14, 237.

    Article  ADS  Google Scholar 

  5. Sinanoglu, O.: 1962, J. Chem. Phys. 36, 706; 1969, Adv. Chem. Phys. 14, 237.

    Article  Google Scholar 

  6. Nesbet, R.K.: 1958, Phys. Rev. 109, 1632; 1969, Adv. Chem. Phys. 9, 311.

    Article  MathSciNet  ADS  Google Scholar 

  7. Nesbet, R.K.: 1958, Phys. Rev. 109, 1632; 1969, Adv. Chem. Phys. 9, 311.

    Google Scholar 

  8. Jungen, M., and Ahlrichs, R.: 1970, Theoret. Chim. Acta (Berlin) 17, 339.

    Article  Google Scholar 

  9. Meyer, W.: 1971, Int. J. Quant. Chem. S5, 341; 1973, J. Chem. Phys. 58, 1017.

    ADS  Google Scholar 

  10. Meyer, W.: 1971, Int. J. Quant. Chem. S5, 341; 1973, J. Chem. Phys. 58, 1017.

    Article  ADS  Google Scholar 

  11. Ahlrichs, R., Lischka, H., Staemmler, V., and Kutzelnigg, W.: 1975, J. Chem. Phys. 62, 1225.

    Article  ADS  Google Scholar 

  12. Meyer, W.: 1976, J. Chem. Phys. 64, 2901.

    Article  ADS  Google Scholar 

  13. Ahlrichs, R.: 1979, Comp. Phys. Comm. 17, 31; Zirz, C., and Ahlrichs, R., in: 1979, Electron correlation: Proceedings of the Daresbury study weekend, Guest, H.F., and Wilson, S., eds., Daresbury, England: Sciences Research Council.

    Article  ADS  Google Scholar 

  14. Ahlrichs, R.: 1979, Comp. Phys. Comm. 17, 31; Zirz, C., and Ahlrichs, R., in: 1979, Electron correlation: Proceedings of the Daresbury study weekend, Guest, H.F., and Wilson, S., eds., Daresbury, England: Sciences Research Council.

    Google Scholar 

  15. Chiles, R.A., and Dykstra, C.E.: 1981, J. Chem. Phys. 74, 4544.

    Article  ADS  Google Scholar 

  16. Taylor, P.R.: 1981, J. Chem. Phys. 74, 1256.

    Article  ADS  Google Scholar 

  17. Werner, H.-J., and Reinsch, F.-A.: 1982, J. Chem. Phys. 76, 3144.

    Article  ADS  Google Scholar 

  18. Siegbahn, P.E.M.: 1977, Chem. Phys. 25, 197; 1981, to be published.

    Article  ADS  Google Scholar 

  19. Roos, B.O.: 1972, Chem. Phys. Letters 15, 153; Roos, B.O., and Siegbahn, P.E.M., in: 1977, Modern Theoretical Chemistry 3, Schaefer, H.F., ed., Plenum, New York.

    Article  ADS  Google Scholar 

  20. Roos, B.O.: 1972, Chem. Phys. Letters 15, 153; Roos, B.O., and Siegbahn, P.E.M., in: 1977, Modern Theoretical Chemistry 3, Schaefer, H.F., ed., Plenum, New York.

    Google Scholar 

  21. Siegbahn, P.E.M.: 1980, Int. J. Quant. Chem. 18, 1229.

    Article  Google Scholar 

  22. Ahlrichs, R., in: Proceedings of the 5th seminar on computational methods in quantum chemistry, Groningen 1981, Max Planck Institut fär Physik und Astrophysik, München.

    Google Scholar 

  23. Kutzelnigg, W., in: Modern Theoretical Chemistry 3, see ref 14b.

    Google Scholar 

  24. Davidson, E.R., in: 1974, The world of quantum chemistry, Daudel, R., and Pullman, B., eds., Reidel, Dordrecht; Langhoff, S.R., and Davidson, E.R.: Int. J. Quant. Chem. S9, 183.

    Google Scholar 

  25. Davidson, E.R., in: 1974, The world of quantum chemistry, Daudel, R., and Pullman, B., eds., Reidel, Dordrecht; Langhoff, S.R., and Davidson, E.R.: Int. J. Quant. Chem. S9, 183.

    Google Scholar 

  26. Löwdin, P.-O., and Shull, H.: 1956, Phys. Rev. 101, 1730; see also ref 1.

    Article  ADS  MATH  Google Scholar 

  27. Ahlrichs, R., and Driessler, F.: 1975, Theoret. Chim. Acta (Berlin), 36, 275.

    Article  Google Scholar 

  28. Meyer, W., in: Modern Theoretical Chemistry 3, see ref 14b.

    Google Scholar 

  29. Siegbahn, P.E.M.: 1980, J. Chem. Phys. 72, 1647.

    Article  MathSciNet  ADS  Google Scholar 

  30. Brooks, B.R., Laidig, W.D., Saxe, P., Handy, N.C., and Schaefer, H.F.: 1980, Physica Scripta 21, 312.

    Article  ADS  Google Scholar 

  31. Lischka, H., Shepard, R., Brown, F.B., and Shavitt, I.: 1981, Int. J. Quant. Chem. S15, 91.

    Google Scholar 

  32. Liu, B., and Yoshimine, M.: 1981, J. Chem. Phys. 74, 612.

    Article  ADS  Google Scholar 

  33. Saunders, V.R., and van Lenthe, J.H.: 1982, Mol. Phys. (submitted).

    Google Scholar 

  34. Buenker, R.J., Peyerimhoff, S.D., and Butscher, W.: 1978, Mol. Phys. 35, 771.

    Article  ADS  Google Scholar 

  35. Werner, H.-J.: 1982, Habilitationsschrift, Fachbereich Chemie, Universität Frankfurt.

    Google Scholar 

  36. Hurley, A.C.: 1976, Electron correlation in small molecules, Academic Press, London.

    Google Scholar 

  37. Coester, F., and Kümmel, H.: 1960, Nucl. Phys. 17, 477.

    Article  MATH  Google Scholar 

  38. Taylor, P.R., Bacskay, G.B., Hush, N.S., and Hurley, A.C.: 1976, Chem. Phys. Letters 41, 444; 1978, J. Chem. Phys. 69, 4669.

    Article  ADS  Google Scholar 

  39. Taylor, P.R., Bacskay, G.B., Hush, N.S., and Hurley, A.C.: 1976, Chem. Phys. Letters 41, 444; 1978, J. Chem. Phys. 69, 4669.

    Article  ADS  Google Scholar 

  40. Koch, S., and Kutzelnigg, W.: 1981, Theoret. Chim. Acta (Berlin) 59, 387.

    Article  Google Scholar 

  41. Pople, J.A., Krishnan, R., Schlegel, H.B., and Binkley, J.S.: 1978, Int. J. Quant. Chem. 14, 545.

    Article  Google Scholar 

  42. Purvis, G.D., and Bartlett, R.J.: 1982, J. Chem. Phys. 76, 1910.

    Article  ADS  Google Scholar 

  43. Saxe, P., Schaefer, H.F., and Handy, N.: 1981, Chem. Phys. Letters 79, 202.

    Article  ADS  Google Scholar 

  44. Kelly, H.P.: 1964, Phys. Rev. 134A, 1450.

    Article  ADS  Google Scholar 

  45. Meyer, W., and Rosmus, P.: 1975, J. Chem. Phys. 63, 2356.

    Article  ADS  Google Scholar 

  46. Siegbahn, P.E.M.: private communication.

    Google Scholar 

  47. Werner, H.-J.: private communication.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Institut f. Phys. Chem. u. Elektrochemie Lehrstuhl f. Theoretische Chemie, University Karlsruhe, D 7500, Karlsruhe, Germany

    R. Ahlrichs

Authors
  1. R. Ahlrichs
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Max-Planck-Institute for Physics and Astrophysics, Garching, West Germany

    G. H. F. Diercksen

  2. Theoretical Chemistry Department, University of Oxford, Oxford, UK

    S. Wilson

Rights and permissions

Reprints and permissions

Copyright information

© 1983 D. Reidel Publishing Company, Dordrecht, Holland

About this chapter

Cite this chapter

Ahlrichs, R. (1983). Pair Correlation Theories. In: Diercksen, G.H.F., Wilson, S. (eds) Methods in Computational Molecular Physics. NATO ASI Series, vol 113. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-7200-1_8

Download citation

  • DOI: https://doi.org/10.1007/978-94-009-7200-1_8

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-009-7202-5

  • Online ISBN: 978-94-009-7200-1

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation