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Configuration Expansion by Means of Pseudonatural Orbitals

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Methods of Electronic Structure Theory

Part of the book series: Modern Theoretical Chemistry ((MTC,volume 3))

Abstract

The configuration interaction (CI) method as a general approach to solving the many-electron Schrödinger equation to—in principle—any desired accuracy, has been described in this volume by Shavitt. We refer to that chapter for all basic concepts of the CI method and an outline of its merits and its computational problems.

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References

  1. P.-O. Löwdin, Phys. Rev. 97, 1474 (1955).

    Article  Google Scholar 

  2. C. F. Bender and E. R. Davidson, Phys. Rev. 138, 23 (1969).

    Article  Google Scholar 

  3. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry, Academic Press, New York (1975).

    Google Scholar 

  4. C. F. Bender and E. R. Davidson, J. Chem. Phys. 47, 4972 (1967).

    Article  CAS  Google Scholar 

  5. A. K. Q. Siu and E. R. Davidson, Int. J. Quant. Chem. 4, 223 (1974).

    Article  Google Scholar 

  6. R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, Academic Press, London (1969).

    Google Scholar 

  7. V. V. Kibartas, V. I. Karetskis, and A. P. Yutsis, Zhur. Eksp. Teor. Fis. 29, 623 (1955) [Transl.: JETP 2, 476 (1956)].

    CAS  Google Scholar 

  8. R. Ahlrichs and W. Kutzelnigg, J. Chem. Phys. 49, 1819 (1968).

    Article  Google Scholar 

  9. W. Meyer, Int. J. Quant. Chem. S5, 341 (1971).

    Article  Google Scholar 

  10. W. Meyer, J. Chem. Phys. 58, 1017 (1973).

    Article  CAS  Google Scholar 

  11. C. Edmiston and M. Krauss, J. Chem. Phys. 42, 1119 (1965);

    Article  CAS  Google Scholar 

  12. C. Edmiston and M. Krauss, J. Chem. Phys. 45, 1833 (1966).

    Article  CAS  Google Scholar 

  13. H. J. Silverstone and O. Sinanoglu, J. Chem. Phys. 44, 1899, 3608 (1966).

    Article  CAS  Google Scholar 

  14. L. Brillouin, Actualités Sci. Ind. 159 (1934).

    Google Scholar 

  15. B. Levy, Int. J. Quant. Chem. IV, 297 (1970).

    Article  Google Scholar 

  16. R. K. Nesbet, Phys. Rev. 109, 1632 (1958);

    Article  CAS  Google Scholar 

  17. R. K. Nesbet, Adv. Chem. Phys. 9, 311 (1965);

    Google Scholar 

  18. R. K. Nesbet, Adv. Chem. Phys., 14, 1 (1969).

    Article  CAS  Google Scholar 

  19. E. R. Davidson, in: The World of Quantum Chemistry (L. R. Daudel and P. Pullman, eds.), p. 17, Reidel, Dordrecht, Holland (1974).

    Google Scholar 

  20. O. Sinanoğlu, J. Chem. Phys. 36, 706 (1962).

    Article  Google Scholar 

  21. H. P. Kelly, Phys. Rev. 131, 684 (1963);

    Article  Google Scholar 

  22. H. P. Kelly, Phys. Rev. 144, 39 (1966);

    Article  CAS  Google Scholar 

  23. H. P. Kelly, Adv. Chem. Phys. XIV, 129 (1969) and references therein.

    Article  Google Scholar 

  24. J. Cizek, J. Chem. Phys. 45, 4256 (1966);

    Article  CAS  Google Scholar 

  25. J. Cizek, Adv. Chem. Phys. 14, 35 (1969).

    Article  CAS  Google Scholar 

  26. W. Meyer, Theor. Chim. Acta 35, 277 (1974).

    Article  CAS  Google Scholar 

  27. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).

    Article  Google Scholar 

  28. R. K. Nesbet, Proc. Roy. Soc. (London) A230, 312 (1955).

    Article  CAS  Google Scholar 

  29. B. Roos, Chem. Phys. Lett. 15, 153 (1972).

    Article  Google Scholar 

  30. W. Meyer, J. Chem. Phys. 64, 2901 (1976).

    Article  CAS  Google Scholar 

  31. N. H. March, W. H. Young, and S. Shampanthar, The Many-Body Problem in Quantum Mechanics, Cambridge University Press, Cambridge (1967).

    Google Scholar 

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

    Article  CAS  Google Scholar 

  33. P.-O. Löwdin and H. Shull, Phys. Rev. 101, 1730 (1956).

    Article  Google Scholar 

  34. H. Shull, J. Chem. Phys. 30, 1405 (1959).

    Article  CAS  Google Scholar 

  35. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963).

    Article  Google Scholar 

  36. P. J. Hay, J. Chem. Phys. 59, 2468 (1973).

    Article  CAS  Google Scholar 

  37. A. K. Q. Siu and E. F. Hayes, J. Chem. Phys. 61, 37 (1974).

    Article  CAS  Google Scholar 

  38. O. Sinanoğlu, Adv. Chem. Phys. 14, 237 (1969).

    Article  Google Scholar 

  39. K. J. Miller and K. Ruedenberg, J. Chem. Phys. 48, 3414 (1968).

    Article  CAS  Google Scholar 

  40. D. M. Silver, K. Ruedenberg, and E. L. Mehler, J. Chem. Phys. 52, 1206 (1970).

    Article  CAS  Google Scholar 

  41. O. Sinanoğlu and B. Skutnik, Chem. Phys. Lett. 1, 699 (1968).

    Article  Google Scholar 

  42. M. Jungen and R. Ahlrichs, Theor. Chim. Acta (Berlin) 17, 339 (1970).

    Article  CAS  Google Scholar 

  43. A. W. Weiss, Phys. Rev. 162, 71 (1967);

    Article  CAS  Google Scholar 

  44. A. W. Weiss, Phys. Rev. 188, 119 (1968);

    Article  Google Scholar 

  45. A. W. Weiss, Phys. Rev. A3, 126 (1971).

    Article  Google Scholar 

  46. B. Liu, Int. J. Quant. Chem. S5, 123 (1971).

    Article  Google Scholar 

  47. R. Ahlrichs and W. Kutzelnigg, Theor. Chim. Acta 10, 377 (1968).

    Article  CAS  Google Scholar 

  48. M. Gelus, R. Ahlrichs, V. Staemmler, and W. Kutzelnigg, Chem. Phys. Lett. 7, 503 (1970);

    Article  CAS  Google Scholar 

  49. M. Gelus, R. Ahlrichs, V. Staemmler, and W. Kutzelnigg, Theor. Chim. Acta 21, 63 (1971)

    Article  CAS  Google Scholar 

  50. E. R. Davidson and C. F. Bender, J. Chem. Phys. 49, 465 (1968).

    Article  CAS  Google Scholar 

  51. R. K. Nesbet, T. L. Barr, and E. R. Davidson, Chem. Phys. Lett. 4, 203 (1969).

    Article  CAS  Google Scholar 

  52. R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, and W. Kutzelnigg, J. Chem. Phys. 62, 1235 (1975).

    Article  CAS  Google Scholar 

  53. M. Krauss and A. W. Weiss, J. Chem. Phys. 40, 80 (1964).

    Article  CAS  Google Scholar 

  54. A. Bunge, J. Chem. Phys. 53, 20 (1970).

    Article  CAS  Google Scholar 

  55. A. D. McLean and B. Liu, J. Chem. Phys. 58, 1066 (1973).

    Article  CAS  Google Scholar 

  56. R. McWeeny and E. Steiner, Adv. Quant. Chem. 2, 93 (1975).

    Article  Google Scholar 

  57. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).

    Article  Google Scholar 

  58. W. Kutzelnigg, Theor. Chim. Acta 1, 327 (1963).

    Article  CAS  Google Scholar 

  59. W. Kutzelnigg, in : Selected Topics in Molecular Physics (E. Clementi, ed.), pp. 91–102, Verlag Chemie, Weinheim (1972).

    Google Scholar 

  60. R. Ahlrichs, W. Kutzelnigg, and W. A. Bingel, Theor. Chim. Acta 5, 289, 305 (1966).

    Article  CAS  Google Scholar 

  61. R. Ahlrichs and F. Driessler, Theoret. Chim. Acta 36, 275 (1975).

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  63. H. F. Shaefer III , The Electronic Structure of Atoms and Molecules : A Survey of Rigorous Quantum Mechanical Results, Addison-Wesley, Reading, Massachusetts (1972).

    Google Scholar 

  64. P. Rosmus and W. Meyer, to be published.

    Google Scholar 

  65. P. Rosmus, B. Solouki, and H. Bock, Chem. Phys. (in press).

    Google Scholar 

  66. W. Meyer and P. Rosmus, J. Chem. Phys. 63, 2356 (1975).

    Article  CAS  Google Scholar 

  67. P. Rosmus and W. Meyer, J. Chem. Phys. (in press).

    Google Scholar 

  68. W. Meyer, Proc. SRC Atlas Symp. No. 4, Quantum Chemistry—The State of the Art, Chilton, Berkshire, England (1974).

    Google Scholar 

  69. R. Ahlrichs, H. Lischka, B. Zurawski, and W. Kutzelnigg, J. Chem. Phys. 63, 4685 (1975).

    Article  CAS  Google Scholar 

  70. P. Pulay and W. Meyer, to be published.

    Google Scholar 

  71. R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg, and V. Staemmler, J. Chem. Phys. 63, 455 (1975).

    Article  CAS  Google Scholar 

  72. H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976).

    Article  CAS  Google Scholar 

  73. H.-J. Werner and W. Meyer, Phys. Rev. A 13, 13 (1976).

    Article  CAS  Google Scholar 

  74. E.-A. Reinsch and W. Meyer, Phys. Rev. A 14, 915 (1976).

    Article  CAS  Google Scholar 

  75. F. Sasaki and M. Yoshimine, Phys. Rev. A 9, 17 (1974).

    Article  CAS  Google Scholar 

  76. R. S. Mulliken, J. Chem. Phys. 46, 497 (1949).

    CAS  Google Scholar 

  77. P. S. Bagus, Phys. Rev. 139, A619 (1965).

    Article  CAS  Google Scholar 

  78. I. Oksiiz and O. Sinanoglu, Phys. Rev. 181, 42, 54 (1969).

    Article  Google Scholar 

  79. E. L. Mehler and W. Meyer, Chem. Phys. Lett. 38, 144 (1976).

    Article  CAS  Google Scholar 

  80. H. D. Cohen and C. C. J. Roothaan, J. Chem. Phys. 44, 505 (1966).

    Article  Google Scholar 

  81. J. A. Pople, J. W. McIver Jr., and N. S. Ostlund, J. Chem. Phys. 49, 2960 (1968).

    Article  CAS  Google Scholar 

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Author information

Authors and Affiliations

  1. Institut für Physikalische Chemie, Johannes Gutenberg Universität, Mainz, Germany

    Wilfried Meyer

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  1. Wilfried Meyer
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Editor information

Editors and Affiliations

  1. University of California, Berkeley, USA

    Henry F. Schaefer III

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© 1977 Springer Science+Business Media New York

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Meyer, W. (1977). Configuration Expansion by Means of Pseudonatural Orbitals. In: Schaefer, H.F. (eds) Methods of Electronic Structure Theory. Modern Theoretical Chemistry, vol 3. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-0887-5_11

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  • DOI: https://doi.org/10.1007/978-1-4757-0887-5_11

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-0889-9

  • Online ISBN: 978-1-4757-0887-5

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