Skip to main content
SpringerLink
Log in

The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

The correlation factor of Colle and Salvetti is studied by comparing the behavior of three different correlation functionals. The normalization, sum rule, Coulomb hole, correlation energy integrand, and the Wigner exclusion hole have all been analyzed by applying the three approaches. The results indicate that the correlation factor proposed by Colle–Salvetti is a very good choice for modeling electron correlation in atoms. The flaws appearing in the development of the Colle–Salvetti equations seem mainly due to an inadequate use of the first mean value theorem of integral calculus. The Gaussian summation used for the two-body density matrix seems to be a good approximation to obtain the correlation factor equations.

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

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Colle R, Salvetti O (1975). Theor Chim Acta 37:329

    Article  CAS  Google Scholar 

  2. Colle R, Salvetti O (1979). Theor Chim Acta 53:55

    Article  CAS  Google Scholar 

  3. Lee C, Yang W, Parr RG (1988). Phys Rev B 37:785

    Article  CAS  Google Scholar 

  4. Colle R, Salvetti O (1983). J Chem Phys 79:1404

    Article  CAS  Google Scholar 

  5. Colle R, Salvetti O (1990). J Chem Phys 93:534

    Article  CAS  Google Scholar 

  6. Pastor-Abia L, Pérez-Jiménez A, Pérez-Jordá A, Sancho-García J, San-Fabián E, Moscardó F (2004). Theor Chem Acc 111:1

    CAS  Google Scholar 

  7. Moscardó F, San-Fabián E (1991). Phys Rev A 44:1549

    Article  PubMed  Google Scholar 

  8. Malcom NOJ, McDouall JW (1998). Chem Phys Lett 282:121

    Article  Google Scholar 

  9. San-Fabián E (1984). PhD thesis, Facultad de Ciencias, Universidad de Alicante, Alicante

  10. Delgado-Barrio G, Moscardo F (1981). An Fis 77:63

    CAS  Google Scholar 

  11. Moscardó F, San-Fabián E (1986). Int J Quantum Chem 30:853

    Article  Google Scholar 

  12. Tao J, Gori-Giorgi P, Perdew JP, McWeeny R (2001). Phys Rev A 63:032513

    Article  CAS  Google Scholar 

  13. Moscardó F, Pérez-Jiménez AJ (1998). Int J Quantum Chem 67:143

    Article  Google Scholar 

  14. Singh R, Massa L, Sahni V (1999). Phys Rev A 60:4135

    Article  CAS  Google Scholar 

  15. Caratzoulas S, Knowles PJ (2000). Mol Phys 98:1811

    Article  CAS  Google Scholar 

  16. Moscardó F, San-Fabián E (1991). Int J Quantum Chem 40:23

    Article  Google Scholar 

  17. Salvetti O, Montagnani R (2001). Phys Rev A 63:052109

    Article  CAS  Google Scholar 

  18. Jastrow R (1955). Phys Rev 98:1479

    Article  Google Scholar 

  19. Bronshtein I, Semendyayev K (1998). Handbook of mathematics. Springer, Berlin Heidelberg New York

    Google Scholar 

  20. Soirat A, Flocco M, Massa L (1994). Int J Quantum Chem 49:291

    Article  CAS  Google Scholar 

  21. Wigner E (1934). Phys Rev 46:1002

    Article  CAS  Google Scholar 

  22. Moscardó F, Pérez-Jiménez AJ (1997). Int J Quantum Chem 61:313

    Article  Google Scholar 

  23. Valdemoro C (1992). Phys Rev A 45:4462

    Article  PubMed  Google Scholar 

  24. Colmenero F, Valdemoro C (1992). Phys Rev A 47:979

    Article  Google Scholar 

  25. Ehara M, Nakata M, Kou H, Yabuda K, Nakatsuji H (1999). J Chem Phys 305:483

    CAS  Google Scholar 

  26. Mazziotti D (1998). Phys Rev A 57:4219

    Article  CAS  Google Scholar 

  27. Mazziotti D (1999). Phys Rev A 60:3618

    Article  CAS  Google Scholar 

  28. Dunning THJ (1989). J Chem Phys 90:1007

    Article  CAS  Google Scholar 

  29. Woon D, Dunning THJ (1994). J Chem Phys 100:2975

    Article  CAS  Google Scholar 

  30. Slamet M, Sahni V (1995). Phys Rev A 51:2815

    Article  PubMed  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Departamento de Química Física, Universidad de Alicante, Apartado 99, 03080, Alicante, Spain

    Federico Moscardó, Emilio San-Fabián & Luis Pastor-Abia

Authors
  1. Federico Moscardó
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Emilio San-Fabián
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Luis Pastor-Abia
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Federico Moscardó.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Moscardó, F., San-Fabián, E. & Pastor-Abia, L. The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy. Theor Chem Acc 115, 334–342 (2006). https://doi.org/10.1007/s00214-005-0060-6

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-005-0060-6

Keywords

Search

Navigation