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Advanced Theories and Computational Approaches to the Electronic Structure of Molecules pp 185–196Cite as

The Treatment of Electron Correlation: Where do We Go from Here?

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Part of the book series: NATO ASI Series ((ASIC,volume 133))

Abstract

While substantial progress has been made in recent years in the methods and implementation of quantum chemical calculations, the results of such calculations still fall short, in many cases, of requirements. Generally, single-reference methods have difficulties in handling nondynamical correlation effects (which are due to near degeneracies of the reference function). The configuration interaction method easily deals with these effects by the use of multireference expansions, but has much greater difficulty than MBPT and coupled cluster methods in handling dynamical correlation because of its inability to treat disconnected cluster effects adequately. The most effective approach should combine a multiconfiguration reference function for the treatment of nondynamical correlation with a coupled cluster treatment (or a good approximation thereof) of dynamical correlation.

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References

  1. Feller, D., McMurchie, L.E., Borden, W.T., and Davidson, E.R.: 1982, J. Chem. Phys. 77, p. 6134.

    Article  CAS  Google Scholar 

  2. Davidson, E.R. and Feller, D.: 1984, Chem. Phys. Letters 104, p. 54.

    Article  CAS  Google Scholar 

  3. Diercksen, G.H.F., Roos, B.O., and Sadlej, A.J.: 1983, Int. J. Quantum Chem. Symp. 17, p. 265.

    CAS  Google Scholar 

  4. Pople, J.A., Frisch, M.J., Luke, B.T., and Binkley, J.S.: 1983, Int. J. Quantum Chem. Symp. 17, p. 307.

    CAS  Google Scholar 

  5. Binkley, J.S. and Frisch, M.J.: 1983, Int. J. Quantum Chem. Symp. 17, p. 331.

    CAS  Google Scholar 

  6. Reynolds, P.J., Ceperley, D.M., Alder, B.J., and Lester Jr., W.A.: 1982, J. Chem. Phys. 77, p. 5593.

    Article  CAS  Google Scholar 

  7. Löwdin, P.-O.: 1959, Adv. Chem. Phys. 2, p. 207.

    Article  Google Scholar 

  8. Sinanoglu, O.: 1961, Proc. Nat. Acad. Sci. USA 47, p. 1217.

    Article  CAS  Google Scholar 

  9. Silverstone, H.J. and Sinanoglu, O.: 1966, J. Chem. Phys. 44, p. 1899.

    Article  CAS  Google Scholar 

  10. Hollister, C. and Sinanoglu, O.: 1966, J. Am. Chem. Soc. 88, p. 13.

    Article  CAS  Google Scholar 

  11. Meyer, W.: 1977, in “Methods of Electronic Structure Theory,” edited by H.F. Schaefer III (Plenum, New York), p. 413.

    Google Scholar 

  12. Siegbahn, P.E.M.: 1977, Chem. Phys. 25, p. 197.

    Article  CAS  Google Scholar 

  13. Siegbahn, P.E.M.: 1980, Int. J. Quantum Chem. 18, p. 1229.

    Article  CAS  Google Scholar 

  14. Werner, H.-J. and Reinsch, E.-A.: 1982, J. Chem. Phys. 76, p. 3144.

    Article  CAS  Google Scholar 

  15. Siegbahn, P.E.M.: 1983, Int. J. Quantum Chem. 23, p. 1869.

    Article  CAS  Google Scholar 

  16. Meyer, W.: 1971, Int. J. Quantum Chem. Symp. 5, p. 341.

    Article  Google Scholar 

  17. Meyer, W.: 1973, J. Chem. Phys. 58, p. 1017.

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  19. Ahlrichs, R.: 1979, Comput. Phys. Commun. 17, p. 31.

    Article  CAS  Google Scholar 

  20. Cullen, J.M. and Zerner, M.C.: 1982, J. Chem. Phys. 77, p. 4088.

    Article  CAS  Google Scholar 

  21. Paldus, J.: 1983, in “New Horizons of Quantum Chemistry,” edited by P.-O. L’öwdin and B. Pullman (Reidel, Dordrecht, Holland), p. 31.

    Chapter  Google Scholar 

  22. Brandow, B.H.: 1967, Rev. Mod. Phys. 39, p. 771.

    Article  CAS  Google Scholar 

  23. Brandow, B.H.: 1977, Adv. Quantum Chem. 10, p. 187.

    Article  CAS  Google Scholar 

  24. Brandow, B.H.: 1979, Int. J. Quantum Chem. 15, p. 207.

    Article  CAS  Google Scholar 

  25. Brandow, B.: 1983, in “New Horizons of Quantum Chemistry,” edited by P.-O. Löwdin and B. Pullman (Reidel, Dordrecht, Hdlland), p. 15.

    Chapter  Google Scholar 

  26. Lindgren, I.: 1974, J. Phys. B 7, p. 2441.

    Article  CAS  Google Scholar 

  27. Kvasniča, V.: 1977, Adv. Chem. Phys. 36, p. 345.

    Article  Google Scholar 

  28. Hose, G. and Kaldor, U.: 1979, J. Phys. B 12, p. 3827.

    Article  CAS  Google Scholar 

  29. Mukherjee, D., Moitra, R.K., and Mukhopadhyay, A.: 1975, Mol. Phys. 30, p. 1861.

    Article  CAS  Google Scholar 

  30. Lindgren, I.: 1978, Int. J. Quantum Chem. Symp. 12, p. 33.

    CAS  Google Scholar 

  31. Jeziorski, B. and Monkhorst, H.J.: 1981, Phys. Rev. A 24, p. 1668.

    Article  CAS  Google Scholar 

  32. Banerjee, A. and Simons, J.: 1981, Int. J. Quantum Chem. 19, p. 207.

    Article  CAS  Google Scholar 

  33. Kvasniča, V., Laurinc, V., Biskupil, S., and Haring, M.: 1983, Adv. Chem. Phys. 52, p. 181.

    Article  Google Scholar 

  34. Laidig, W.D. and Bartlett, R.J.: 1984, Chem. Phys. Letters 104, p. 424.

    Article  CAS  Google Scholar 

  35. Primas, H.: 1965, in “Modern Quantum Chemistry,” edited by O. Sinanoglu (Academic, New York), Vol. 2, p. 45.

    Google Scholar 

  36. Meunier, A., Levy, B., and Berthier, G.: 1976, Int. J. Quantum Chem. 10, p. 1061.

    Article  CAS  Google Scholar 

  37. Sasaki, F.: 1977, Int. J. Quantum Chem. Symp. 11, p. 125.

    CAS  Google Scholar 

  38. Bartlett, R.J. and Purvis, G.D.: 1978, Int. J. Quantum Chem. 14, p. 561.

    Article  CAS  Google Scholar 

  39. Bartlett, R.J.: 1981, Ann. Rev. Phys. Chem. 32, p. 359.

    Article  CAS  Google Scholar 

  40. Ahlrichs, R.: 1983, in “Methods in Computational Molecular Physics,” edited by G.H.F. Diercksen and S. Wilson (Reidel, Dordrecht, Holland), p. 209.

    Google Scholar 

  41. Pople, J.A., Binkley, J.S., and Seeger, R.: 1976, Int. J. Quantum Chem. Symp. 10, p. 1.

    Article  CAS  Google Scholar 

  42. Roos, B.: 1972, Chem. Phys. Letters 15, p. 153.

    Article  Google Scholar 

  43. Roos, B.O. and Siegbahn, P.E.M.: 1977, in “Methods of Electronic Structure Theory,” edited by H.F. Schaefer III (Plenum, New York), p. 277.

    Google Scholar 

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

    Article  CAS  Google Scholar 

  45. Buenker, R.J.: 1980, in “Molecular Physics and Quantum Chemistry into the ‘80’s,” edited by P.G. Burton (Department of Chemistry, University of Wollongong, Wollongong, N.S.W. 2500, Australia), p. 1.5.1.

    Google Scholar 

  46. Meyer, W.: 1976, J. Chem. Phys. 64, p. 2901.

    Article  CAS  Google Scholar 

  47. Dykstra, C.E., Schaefer III, H.F., and Meyer, W.: 1976, J. Chem. Phys. 65, p. 2740.

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  50. Paldus, J.: 1976, in “Theoretical Chemistry: Advances and Perspectives,” edited by H. Eyring and D.G. Henderson (Academic, New York), Vol. 2, p. 131.

    Google Scholar 

  51. Paldus, J., and Boyle, M.J.: 1980, Phys. Scripta 21, p. 295.

    Article  CAS  Google Scholar 

  52. Paldus, J.: 1981, in “The Unitary Group for the Evaluation of Electronic Energy Matrix Elements,” edited by J. Hinze (Springer, Berlin), p. 1.

    Google Scholar 

  53. Shavitt, I.: 1977, Int. J. Quantum Chem. Symp. 11, p. 131.

    Google Scholar 

  54. Shavitt, I.: 1978, Int. J. Quantum Chem. Symp. 12, p. 5.

    CAS  Google Scholar 

  55. Shavitt, I.: 1981, in “The Unitary Group for the Evaluation of Electronic Energy Matrix Elements,” edited by J. Hinze (Springer, Berlin), p. 51.

    Google Scholar 

  56. Lischka, H., Shepard, R., Brown, F.B., and Shavitt, I.: 1981, Int. J. Quantum Chem. Symp. 15, p. 91.

    CAS  Google Scholar 

  57. Shavitt, I.: 1983, in “New Horizons of Quantum Chemistry,” edited by P.-O. L’bwdin and B. Pullman (Reidel, Dordrecht, Holland), p. 279.

    Chapter  Google Scholar 

  58. Brooks, B.R. and Schaefer III, H.F.: 1979, J. Chem. Phys. 70, p. 5092.

    Article  CAS  Google Scholar 

  59. Brooks, B.R., Laidig, W.D., Saxe, P., Handy, N.C., and Schaefer III, H.F.: 1980, Phys. Scripta 21, p. 312.

    Article  CAS  Google Scholar 

  60. Saxe, P., Fox, D.J., Schaefer III, H.F., and Handy, N.C.: 1982, J. Chem. Phys. 77, p. 5584.

    Article  CAS  Google Scholar 

  61. Siegbahn, P.E.M.: 1979, J. Chem. Phys. 70, p. 5391.

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  63. Siegbahn, P.E.M.: 1981, in “The Unitary Group for the Evaluation of Electronic Energy Matrix Elements,” edited by J. Hinze (Springer, Berlin), p. 119.

    Google Scholar 

  64. Liu, B.: 1983, private communication.

    Google Scholar 

  65. Saunders, V.R. and van Lenthe, J.H.: 1983, Mol. Phys. 48, p. 923.

    Article  CAS  Google Scholar 

  66. Shavitt, I.: 1977, in “Methods of Electronic Structure Theory,” edited by H.F. Schaefer III (Plenum, New York), p. 189.

    Google Scholar 

  67. Whitten, J.L. and Hackmeyer, M.: 1969, J. Chem. Phys. 51, p. 5584.

    Article  CAS  Google Scholar 

  68. McLean, A.D. and Liu, B.: 1973, J. Chem. Phys. 58, p. 1066.

    Article  CAS  Google Scholar 

  69. Kahn, L.R., Hay, P.J., and Shavitt, I.: 1974, J. Chem. Phys. 61, p. 3530.

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  71. Bender, C.F., and Davidson, E.R.: 1969, Phys. Rev. 183, p. 23.

    Article  CAS  Google Scholar 

  72. Buenker, R.J. and Peyerimhoff, S.D.: 1974, Theor. Chin. Acta 35, p. 33.

    Article  CAS  Google Scholar 

  73. Buenker, R.J. and Peyerimhoff, S.D.: 1975, Theor. Chico. Acta 39, p. 217.

    Article  CAS  Google Scholar 

  74. Jackels, C.F. and Shavitt, I.: 1981, Theor. Chin. Acta 58, P. 81.

    Article  CAS  Google Scholar 

  75. Raffenetti, R.C., Hsu, K., and Shavitt, I.: 1977, Theor. Chin. Acta 45, p. 33.

    Article  CAS  Google Scholar 

  76. Brown, F.B.: 1982, Ph.D. Dissertation (Department of Chemistry, Ohio State University, Columbus, Ohio).

    Google Scholar 

  77. Brown, F.B., Shavitt, I., and Shepard, R.: 1984, Chem. Phys. Letters (in press).

    Google Scholar 

  78. Davidson, E.R.: 1974, in “The World of Quantum Chemistry,” edited by R. Daudel and B. Pullman (Reidel, Dordrecht, Holland), p. 17.

    Chapter  Google Scholar 

  79. Paldus, J., Wormer, P.E.S., Visser, F., and van der Avoird, A.: 1982, J. Chem. Phys. 76, p. 2458.

    Article  CAS  Google Scholar 

  80. Wenzel, K.B.: 1982, J. Phys. B 15, p. 835.

    Article  CAS  Google Scholar 

  81. Prime, S., Rees, C., and Robb, M.A.: 1981, Mol. Phys. 44, p. 173.

    Article  CAS  Google Scholar 

  82. Brändas, E.J., Bendazzoli, G.L., and Ortolani, F.: 1983, Int. J. Quantum Chem. Symp. 17, p. 321.

    Google Scholar 

  83. Buenker, R.J. and Peyerimhoff, S.D.: 1983, in “New Horizons of Quantum Chemistry,” edited by P.-O. Löwdin and B. Pullman (Reidel, Dordrecht, Holland), p. 183.

    Chapter  Google Scholar 

  84. Jankowski, K. and Paldus, J.: 1980, Int. J. Quantum Chem. 18, p. 1243.

    Article  CAS  Google Scholar 

  85. Purvis III, G.D., Shepard, R., Brown, F.B., and Bartlett, R.J.: 1983, Int. J. Quantum Chem. 23, p. 835.

    Article  CAS  Google Scholar 

  86. Wilson, S., Jankowski, K., and Paldus, J.: 1983, Int. J. Quantum Chem. 23, p. 1781.

    Article  CAS  Google Scholar 

  87. Lee, Y.S. and Bartlett, R.J.: 1984, J. Chem. Phys. 80 (in press).

    Google Scholar 

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Authors and Affiliations

  1. Department of Chemistry, Ohio State University, Columbus, Ohio, 43210, USA

    Isaiah Shavitt

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  1. Isaiah Shavitt
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  1. School of Chemical Sciences, University of Illinois, 505 South Mathews Avenue, 61801, Urbana, Illinois, USA

    Clifford E. Dykstra

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Shavitt, I. (1984). The Treatment of Electron Correlation: Where do We Go from Here?. In: Dykstra, C.E. (eds) Advanced Theories and Computational Approaches to the Electronic Structure of Molecules. NATO ASI Series, vol 133. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6451-8_10

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  • DOI: https://doi.org/10.1007/978-94-009-6451-8_10

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