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Localization and Delocalization in Quantum Chemistry pp 175–183Cite as

How does the PCILO Method Take Advantage of Localization?

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Part of the book series: Localization and Delocalization in Quantum Chemistry ((LDQC,volume 2))

Abstract

The PCILO method was first introduced by Diner et al [1]. A general description of the main features of the method has been given in a recent review [2] as well as a detailed discussion of a new version of the method [3]. The purpose of the present contribution to the Localization/Delocalization problem is to recall briefly the central role played in the PCILO method by a localized picture of the molecular electronic structure. As it is shown in the first section, the use of localized molecular orbitals allows:

  1. (α)

    the easy construction of a zeroth-order determinant which is a good approximation of the exact wave-function.

  2. (β)

    a simplification (which is drastic if one uses a Zero Differential Overlap hypothesis) in the perturbative solution of the Configuration Interaction problem.

  3. (γ)

    a decomposition of the total energy as a sum of localized transferable contributions attached to one bond, two bonds, three bonds, etc.

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References

  1. Diner, S., Malrieu, J. P., Claverie, P.,and Jordan, F.: Chem. Phys. Letters 2 319 (1968);

    Article  Google Scholar 

  2. Diner, S., Malrieu, J. P., and Claverie, P.: Theoret. Chim. Acta 13 1 (1969);

    Article  CAS  Google Scholar 

  3. Malrieu, J. P., Claverie, P., and Diner, S.: Theoret. Chim. Acta 13 18 (1969);

    Article  CAS  Google Scholar 

  4. Diner, S., Malrieu, J. P., Jordan, F., and Gilbert, M.: Theoret. Chim. Acta 15 100 (1969);

    Article  CAS  Google Scholar 

  5. Jordan, F., Gilbert, M., Malrieu, J. P., and Pincelli, U.: Theoret. Chim. Acta 15 211 (1969).

    Article  CAS  Google Scholar 

  6. Malrieu, J. P.: to appear in Modern Quantum Chemistry (ed. by G. A. Segal).

    Google Scholar 

  7. Daudey, J. P.: to be published.

    Google Scholar 

  8. Lennard-Jones, J. E.: Proc. Roy. Soc. (London) A198 114 (1949);

    Google Scholar 

  9. Hall, G. G. and Lennard-Jones, J. E.: Proc. Roy. Soc. (London) A202 155 (1950);

    Google Scholar 

  10. Hall, G. G. and Lennard-Jones, J. E.: Proc. Roy. Soc. (London) A205 367 (1951);

    Google Scholar 

  11. Hall, G. G.: Proc. Roy. Soc. (London) A202 166 (1950);

    Google Scholar 

  12. Hall, G. G.: Proc. Roy. Soc. (London) A213 102 (1952).

    Google Scholar 

  13. Millie, Ph., Levy, B., and Berthier, G.: in Localization and Delocalization in Quantum Chemistry, Vol. 1 (ed. by Chalvet, O., Daudel, R., Diner, S., and Malrieu, J. P.), Reidel, Dordrecht, Holland (1975), p. 59.

    Google Scholar 

  14. Daudey, J. P.: Chem. Phys. Letters 24 574 (1974).

    Article  CAS  Google Scholar 

  15. Sinanoglu, O.: in Adv. Chem. Phys., Volume VI (ed. by I. Prigogine), Interscience, New-York (1964), p. 315.

    Chapter  Google Scholar 

  16. Nesbet, R. K.: in Adv. Chem. Phys., Volume IX (ed. by I. Prigogine), Interscience, New-York (1965), p. 321.

    Chapter  Google Scholar 

  17. Staemmler, V. and Kutzelnigg, W.: Theoret. Chim. Acta 7 67 (1967)

    Article  Google Scholar 

  18. Diner, S., Malrieu, J. P., Jordan, F., and Claverie, P.: Theoret. Chim. Acta 18 86 (1970).

    Article  CAS  Google Scholar 

  19. Wilhite, D. L. and Whitten, J. C.: J. Chem. Phys. 58, 948 (1973)

    Article  CAS  Google Scholar 

  20. Masson, A., Levy, B., and Malrieu, J. P.: Theoret. Chim. Acta 18, 197 (1970).

    Article  Google Scholar 

  21. Pople, J. A. and Beveridge, D. L.: Approximate Molecular Orbital Theory, Mc Graw-Hill Book Company (1970).

    Google Scholar 

  22. Daudey, J. P., Malrieu, J. P., and Rojas, O.: in Localization and Delocalization in Quantum Chemistry (ed. by Chalvet, O., Daudel, R., Diner, S. and Malrieu, J. P.), Reidel, Dordrecht, Holland (1975), Volume I, p. 175.

    Google Scholar 

  23. Musso, G. F. and Magnasco, V.: Chem. Phys. Letters 23, 79 (1973);

    Article  CAS  Google Scholar 

  24. van Duijneveldt, F. B. and Murrell, J. N.: J. Chem. Phys. 46, 1759 (1967).

    Article  Google Scholar 

  25. Q.C.P.E. program number 220.

    Google Scholar 

  26. Giessner-Prettre, Cl.: private communication.

    Google Scholar 

  27. Malrieu, J. P.: J. Chem. Phys., in press.

    Google Scholar 

  28. Pople, J. A., Santry, D. P., and Segal, G. A.: J. Chem. Phys. 43, 5129 (1965).

    Google Scholar 

  29. Chesnut, D. B. and Wormer, P. E.: Theoret. Chim. Acta 20 250 (1971).

    Article  CAS  Google Scholar 

  30. Mo, O., Yanez, M., and Fernandez-Alonso, J. I.: J. Phys. Chem. 79 137 (1975).

    Article  CAS  Google Scholar 

  31. Sovers, O. J., Kern, C. W., Pitzer, R. M., and Karplus, M.: J. Chem. Phys. 49, 2592 (1968);

    Article  CAS  Google Scholar 

  32. Kern, C. W., Pitzer, R. M., and Sovers, O. J.: J. Chem. Phys. 60, 3583 (1974).

    Article  CAS  Google Scholar 

  33. England, W. and Gordon, M. S.: J. Amer. Chem. Soc. 93 4649 (1971).

    Article  CAS  Google Scholar 

  34. Diner, S., Malrieu, J. P., Jordan, F., and Gilbert, M.: Theoret. Chim. Acta 15 100 (1969).

    Article  CAS  Google Scholar 

  35. Langlet, J. and Malrieu, J. P.: J. Amer. Chem. Soc. 94, 7254 (1973) and the contribution to the present volume.

    Article  Google Scholar 

  36. Perahia, D. and Pullman, A.: Chem. Phys. Letters 19, 73 (1973).

    Article  CAS  Google Scholar 

  37. Gropen, G. and Seip, H. M.: Chem. Phys. Letters 11,445 (1971).

    Article  CAS  Google Scholar 

  38. Faramond-Baud, D.: Thèse de 3` Cycle, Université de Grenoble (1973);

    Google Scholar 

  39. Arnaud, R., Faramond-Baud, D., and Gelus, M.: Theoret. Chim. Acta 31 335 (1973).

    Article  CAS  Google Scholar 

  40. Pullman, B., Berthod, H., and Courriere, Ph.: Int. J. Quant. Chem., Quantum Biology Symp. 1, 93 (1974).

    CAS  Google Scholar 

  41. Pullman, B. and Pullman, A.: Adv. in Prot. Chemistry 28, 347 (1974);

    Article  CAS  Google Scholar 

  42. Pullman, B. and Saran, A.: Prog. in Nucleic Ac. Research and Mol. Biology, in press; Pullman, B.: in Molecular and Quantum Pharmacology (ed. by Bergmann, E. and Pullman, B.), Reidel, Dordrecht-Holland (1974):

    Google Scholar 

  43. Pullman, A. and Pullman, B.: Quarterly Review of Biophysics 7, 505 (1975).

    Article  Google Scholar 

  44. Malrieu J. P.: see reference 12, page 335.

    Google Scholar 

  45. Denis, A. and Malrieu, J. P.: Mol. Phys. 23, 581 (1972).

    Article  CAS  Google Scholar 

  46. Ellinger, Y., Levy, B., Millie, Ph., and Subra, R.: see reference 12, page 283.

    Google Scholar 

  47. Langlet, J., Gilbert, M., and Malrieu, J. P.: Theoret. Chim. Acta 22, 80 (1971).

    Article  CAS  Google Scholar 

  48. Langlet, J.: Theoret. Chim. Acta 27, 223 (1972).

    Article  CAS  Google Scholar 

  49. For a discussion, see Langlet, J. and Malrieu, J. P.: contribution to this volume.

    Google Scholar 

  50. Huron, B., Malrieu, J. P., and Rancurel, P.: J. Chem. Phys. 58, 5745 (1973).

    Article  CAS  Google Scholar 

  51. Langlet, J. and Malrieu, J. P.: Theor. Chim. Acta 33, 307 (1974);

    Article  CAS  Google Scholar 

  52. Mommichioli, F., Bruni, C., and Langlet, J.: Chem. Phys. Letters, in press.

    Google Scholar 

  53. Daudey, J. P., Langlet, J., and Malrieu, J. P.: J. Amer. Chem. Soc. 96, 3393 (1974).

    Article  CAS  Google Scholar 

  54. Douady, J., Ellinger, Y., and Subra, R.: private communication.

    Google Scholar 

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Author information

Authors and Affiliations

  1. Institut de Biologie Physico-Chimique, Paris, 75005, France

    J. P. Daudey

  2. Laboratoire de Physique Quantique, Université P. Sabatier, 31077, Toulouse, France

    J. P. Malrieu

Authors
  1. J. P. Daudey
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  2. J. P. Malrieu
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Editor information

Editors and Affiliations

  1. Centre de Mécanique Ondulatoire Appliquée du C.N.R.S., 23, rue du Maroc, Paris 19ème, France

    Odilon Chalvet  & Raymond Daudel  & 

  2. Institut de Biologie Physico-Chimique, 13, rue Pierre et Marie Curie, Paris 5ème, France

    Simon Diner  & Jean Paul Malrieu  & 

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© 1976 D. Reidel Publishing Company, Dordrecht, Holland

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Daudey, J.P., Malrieu, J.P. (1976). How does the PCILO Method Take Advantage of Localization?. In: Chalvet, O., Daudel, R., Diner, S., Malrieu, J.P. (eds) Localization and Delocalization in Quantum Chemistry. Localization and Delocalization in Quantum Chemistry, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1456-4_10

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  • DOI: https://doi.org/10.1007/978-94-010-1456-4_10

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-1458-8

  • Online ISBN: 978-94-010-1456-4

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