Unconventional Aspects of Coupled-Cluster Theory

Challenges and Advances in Computational Chemistry and Physics

Volumn 11, Issue , 2010, Pages 299-356

  Kutzelnigg, Werner ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Coupled electron pair approximation; Diagram summation; Exclusion principle violating terms; Extended coupled cluster; Fock space; Traditional coupled cluster; Unitary coupled cluster; Variational coupled cluster

Indexed keywords

EID: 85073216947     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-90-481-2885-3_12     Document Type: Chapter

References (93)

1. R. Maitra, D. Datta, D. Mukherjee, Chem. Phys. 356, 54 (2009)
2. C. Hampel, H. J. Werner, J. Chem. Phys. 104, 6286 (1996); P. J. Ayala, G. Scuseria, J. Chem. Phys. 111, 830 (1999); R. A. Mata, H. J. Werner, M. Schütz, J. Chem. Phys. 128, 144106 (2008)
3. R. Ahlrichs, W. Kutzelnigg, J. Chem. Phys. 48, 1819 (1968); M. Jungen, R. Ahlrichs, Theor. Chim. Acta 17, 339 (1970)
4. M. Gelus, R. Ahlrichs, V. Staemmler, W. Kutzelnigg, Chem. Phys. Lett. 7, 503 (1970); W. Kutzelnigg, V. Staemmler, C. Hoheisel, Chem. Phys. 1, 27 (1973); F. Driessler, R. Ahlrichs, V. Staemmler, W. Kutzelnigg, Theor. Chim. Acta 30, 315 (1973); B. Zurawski, R. Ahlrichs, W. Kutzelnigg, Chem. Phys. Lett. 21, 309 (1973); F. Keil, W. Kutzelnigg, J. Am. Chem. Soc. 97, 3623 (1975); H. Lischka, Theor. Chim. Acta 31, 39 (1973)
5. W. Meyer, Int. J. Quantum Chem. 5, 341 (1971), J. Chem. Phys. 58, 1017 (1973); W. Meyer, P. Rosmus, J. Chem. Phys. 63, 2356 (1975)
6. R. Ahlrichs, H. Lischka, V. Staemmler, W. Kutzelnigg, J. Chem. Phys. 62, 1225 (1975); R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, W. Kutzelnigg, J. Chem. Phys. 62, 1235 (1975); R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg, J. Chem. Phys. 63, 455 (1975); R. Ahlrichs, H. Lischka, B. Zurawski, W. Kutzelnigg, J. Chem. Phys. 63, 4685 (1975); B. Zurawski, W. Kutzelnigg, J. Am. Chem. Soc. 100, 2654 (1978); H. Wallmeyer, W. Kutzelnigg, J. Am. Chem. Soc. 101, 2804 (1979); V. Staemmler, R. Jaquet, Theor. Chim. Acta 59, 48 (1981); R. Jaquet, V. Staemmler, M. D. Smith, D. R. Flower, J. Phys. B 25, 285 (1992), Chim. Acta 59, 48 (1981); R. Fink, V. Staemmler, Theor. Chim. Acta 87, 129 (1993)
7. W. Kutzelnigg, P. v. Herigonte, Adv. Quantum Chem. 36, 185 (2000)
8. W. Kutzelnigg, Theor. Chim. Acta 80, 349 (1991)
9. L. Adamowicz, W. D. Laidig, R. J. Bartlett, Int. J. Quantum Chem. Symp 18, 245 (1984); E. A. Salter, G. W. Trucks, R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989)
10. P. G. Szalay, M. Nooijen, R. J. Bartlett, J. Chem. Phys. 103, 281 (1995)
11. J. Olsen, O. Christiansen, H. Koch, P. Jørgensen, J. Chem. Phys. 105, 5082 (1996); J. Olsen, P. Jørgensen, T. Helgaker, O. Christiansen, J. Chem. Phys. 112, 9736 (2000)
12. K. Raghavachari, G. W. Trucks, J. A. Pople, M. Head-Gordon Chem. Phys. Letters 157, 479 (1989)
13. R. J. Bartlett, M. Musial, J. Chem. Phys. 125, 204105 (2006)
14. W. Kutzelnigg, Chem. Phys. Letters 83, 156 (1981)
15. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982)
16. W. Kutzelnigg, S. Koch J. Chem. Phys. 79, 4315 (1983)
17. W. Kutzelnigg, J. Chem. Phys. 80, 822 (1984)
18. W. Kutzelnigg, J. Chem. Phys. 82, 4166 (1985)
19. W. Kutzelnigg, ‘Quantum Chemistry in Fock Space’, in Aspects of Many-Body Effects in Molecules and Extended Systems, Lecture Notes in Chemistry, vol. 50, Ed. D. Mukherjee (Springer, Berlin, 1989)
20. W. Kutzelnigg, ‘Theory of Electron Correlation’, in Explicitly Correlated Wave Functions in Chemistry and Physics, Ed. J. Rychlewski (Kluwer, Dordrecht, 2003)
21. J. Arponen, Ann. Phys. NY 151, 301 (1983), Phys. Rev. A 55, 2686 (1997); R. F. Bishop, J. Arponen, E. Pajanne, in Aspects of Many-Body Effects in Molecules and Extended Systems, Lecture Notes in Chemistry, 50, Ed. D. Mukherjee (Springer, Berlin, 1989)
22. W. Kutzelnigg, Int. J. Quantum Chem. 109, 3858(2009)
23. B. Jeziorski, H. J. Monkhorst, K. Szalewicz, J. G. Zabolitzky, J. Chem. Phys. 81, 368 (1984)
24. J. Noga, W. Kutzelnigg, J. Chem. Phys. 101, 7738 (1994)
25. J. Paldus, B. Jeziorski, Theor. Chim. Acta 73, 81 (1988)
26. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997)
27. G. C. Wick, Phys. Rev. 80, 268 (1951)
28. L. Brillouin, Acualités Sci. Ind. 71 (1933), 159 (1934)
29. C. Møller, M. S. Plesset, Phys. Rev. 46, 618 (1934)
30. B. Jeziorski, R. Moszynski, Int. J. Quantum Chem. 48, 161 (1993)
31. H. Primas, in Modern Quantum Chemistry, vol. 2, Ed. O. Sinanoğlu (Academic Press, New York, 1965), p. 45
32. F. Coester, Nucl. Phys. 7, 421 (1958); F. Coester, H. Kümmel, Nucl. Phys. 17, 477 (1960); H. Kümmel, Nucl. Phys. 22, 177 (1961)
33. J. Hubbard, Proc. R. Soc. Lond. A 240, 539 (1957)
34. J. A. Pople, R. Krishnan, H. B. Schlegel, J. S. Binkley, Int. J. Quantum Chem. 14, 545 (1978)
35. W. Kutzelnigg, Fortschr. Chem. Forsch. (Top. Curr. Chem.) 41, 31, (1973)
36. W. Kutzelnigg, ‘Pair Correlation Theories’ in Modern Theoretical Chemistry, vol. III, Ed. H. F. Schaefer III (Plenum, New York, 1977)
37. R. Ahlrichs, Comput. Phys. Commun. 17, 31 (1979)
38. H. P. Kelly, Phys. Rev. 131, 684 (1963), 134, 1450 (1964), 144, 39; H. P. Kelly, A. H. Sessler, Phys. Rev. 132, 2091 (1963)
39. R. Ahlrichs, P. Scharf, C. Ehrhardt, J. Chem. Phys. 82, 890 (1985)
40. A. C. Hurley, J. E. Lennard-Jones, J. A. Pople, Proc. R. Soc. Lond. A 220, 446 (1953)
41. W. Kutzelnigg, J. Chem. Phys. 40, 3640 (1964)
42. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963)
43. P. Cassam-Chenai, J. Chem. Phys. 124, 104109 (2006)
44. D. M. Silver, K. Ruedenberg, E. L. Mehler, J. Chem. Phys. 52, 1206 (1970)
45. O. Sinanoğlu, Proc. R. Soc. Lond. A 260, 379 (1961)
46. O. Sinanoğlu, J. Chem. Phys. 36, 706, 3198 (1962)
47. R. K. Nesbet, Proc. R. Soc. Lond. A 230, 312 (1955)
48. R. K. Nesbet, Phys. Rev. 109, 1632 (1958), Adv. Chem. Phys. 14, 1 (1969); C. M. Moser, R. K. Nesbet, Phys. Rev. A 6, 1710 (1972)
49. H. A. Bethe, J. Goldstone, Proc. R. Soc. Lond. A 238, 551 (1957)
50. G. A. van der Velde, W. C. Nieuwpoort, Chem. Phys. Lett. 13, 409 (1972)
51. H. Stoll, Chem. Phys. Lett. 191, 548 (1992); J. Friedrich, M. Dolg, J. Chem. Theory Comput. 5, 287 (2009); J. Friedrich, K. Walczak, M. Dolg, Chem. Phys. 356, 47 (2009)
52. R. J. Bartlett, D. M. Silver, J. Chem. Phys. 62, 3258 (1975); J. S. Binkley, J. A. Pople, Int. J. Quantum Chem. 9, 229 (1975); J. A. Pople, R. Krishnan, H. B. Schlegel, J. S. Binkley, Int. J. Quantum Chem. Symp. 13, 225 (1979)
53. W. Kutzelnigg, ‘Localization and Correlation’, in Localization and Delocalization in Quantum Chemistry, Eds. O. Chalvet et al. (Reidel, Dordrecht, 1975)
54. M. Przybytek, B. Jeziorski, K. Szalewicz, Int. J. Quantum Chem. 109, 2872 (2009)
55. J. Paldus, in Theory and Applications of Computational Chemistry. The First Forty Years, Eds. C. E. Dykstra et al. (Elsevier, Amsterdam 2005)
56. J. Čížek, J. Chem. Phys. 45, 4256 (1966), Adv. Chem. Phys. 14, 35 (1969)
57. J. Paldus, J. Čížek, I. Shavitt, Phys. Rev. A 5, 50 (1972)
58. R. J. Bartlett, G. D. Purvis, Int. J. Quantum Chem. 14, 561 (1978); J. A. Pople, R. Krishnan, H. B. Schlegel, H. B. Binkley, Int. J. Quantum Chem. 14, 545 (1978)
59. P. R. Taylor, G. B. Bacsay, N. S. Hush, A. C. Hurley, Chem. Phys. Lett. 41, 444 (1976), J. Chem. Phys. 69, 46 (1978)
60. R. J. Bartlett, J. Phys. Chem. 93, 1697 (1989)
61. J. Paldus, J. Chem. Phys. 67, 303 (1977); K. Jankowski, J. Paldus, Int. J. Quantum Chem. 18, 1243 (1980), Phys. Rev. A 24, 2316 (1981); B. G. Adams, K. Jankowski, J. Paldus, Phys. Rev. A 24, 2330 (1981); J. Paldus, Phys. Rev. B 30, 2193 (1984), J. Paldus, Phys. Rev. A 30, 4267 (1984)
62. R. A. Chiles, C. E. Dykstra, Chem. Phys. Lett. 80, 69 (1981); R. A. Chiles, C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981); S. M. Bachrach, R. A. Chiles, C. E. Dykstra, J. Chem. Phys. 75, 2270 (1981)
63. S. Koch, W. Kutzelnigg, Theor. Chim. Acta 59, 387 (1981)
64. P. Botschwina, M. Oswald, J. S. Flügge, R. Oswald, Chem. Phys. Lett. 209, 117 (1993); P. Botschwina, M. Horn, J. S. Flügge, 67, 303 (1977); S. Seeger, J. Chem. Soc. Faraday Trans. 89, 2219 (1993)
65. F. Wennmohs,F. Neese, Chem. Phys. 343, 217 (2008); F. Neese, F. Wennmohs, A. Hansen, J. Chem. Phys. 130, 114108 (2009)
66. J. R. Gour, M. Horoi, P. Piecuch, B. A. Brown, Phys. Rev. Lett. 101, 052501 (2008)
67. H. Kümmel, H. Lührmann, Nucl. Phys. A 191, 525 (1972), 194, 225 (1972); H. Kümmel, H. Lührmann, K. H. Zabolitzky, Phys. Rep. 36, 1 (1978) Phys. Rev. A 55, 2686 (1997); R. F. Bishop, J. Arponen, E. Pajanne, in Aspects of Many-Body Effects in Molecules and Extended Systems, Lecture Notes in Chemistry, vol. 50, Ed. D. Mukherjee (Springer, Berlin, 1989)
68. F. Harris, Int. J. Quantum Chem. Symp. 11, 403 (1977)
69. T. Zivkovic, Int. J. Quantum Chem. Symp. 11, 413 (1977)
70. H. Monkhorst,Int. J. Quantum Chem. Symp. 11, 421 (1977)
71. W. Kutzelnigg, ‘The Many-Body Perturbation Theory of Brueckner and Goldstone’, in Applied Many-Body Methods in Spectroscopy and Electronic Structure, Ed. D. Mukherjee (Plenum, New York, 1992)
72. H. J. Monkhorst, B. Jeziorski, F. E. Harris, Phys. Rev. A 23, 1639 (1981)
73. W. Kutzelnigg, in: Recent Progress in Many-Body Theory, Lecture notes in physics, vol. 198, Eds. H. Kümmel, M. L. Ristig (Springer, Berlin, 1984), p. 361
74. K. Szalewicz, B. Jeziorski, H. J. Monkhorst, J. G. Zabolitzky, J. Chem. Phys. 79, 5543 (1983)
75. A. G. Taube, R. J. Bartlett, J. Chem. Phys. 130, 144112 (2009)
76. J. Noga, S. A. Kucharski, R. J. Bartlett, J. Chem. Phys. 90, 3399 (1989); Y. J. Bomble, J. F. Stanton, M. Kállay, J. Gauss, J. Chem. Phys. 123, 054101 (2005); M. Kállay, J. Gauss, J. Chem. Phys. 123, 214105 (2005); M. Kállay, J. Gauss, J. Chem. Phys. 129, 144101 (2008)
77. W. Kutzelnigg, Theor. Chim. Acta 86, 41 (1993)
78. M. Urban, J. Noga, S. J. Cole, R. J. Bartlett, J. Chem. Phys. 83, 404 (1985); J. Noga, R. J. Bartlett, M. Urban, Chem. Phys. Lett. 134, 128 (1987); J. Noga, R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987), J. Chem. Phys. 89, 3401 (1988) Erratum
79. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997)
80. R. J. Bartlett, M. Musial, Rev. Mod. Phys. 79, 291 (2007)
81. H. Müller, R. Franke, St. Vogtner, R. Jaquet, W. Kutzelnigg, Theor. Chem. Acc. 100, 85 (1998)
82. O. Christiansen, H. Koch, P. Jørgensen Chem. Phys. Lett. 243, 409 (1995); H. Koch, O. Christiansen, P. Jørgensen, A. M. Sanches de Merás, T. Helgaker, J. Chem. Phys. 106, 1808 (1997); S. A. Kucharski, R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998); K. Kowalski, P. Piecuch, J. Phys. Chem. A 113, 18 (2000) P. Piecuch, M. Włoch, J. Chem. Phys. 123, 224105 (2005); M. Włoch, J. R. Gour, P. Piecuch, J. Phys. Chem. A 111, 11359 (2007)
83. M. Nooijen, Phys. Rev. Lett. 84, 2108 (2000)
84. W. Kutzelnigg, D. Mukherjee, Phys. Rev. A 71, 022502 (2005)
85. P. Piecuch, J. Mol. Struct. (THEOCHEM) 771, 89 (2006)
86. R. J. Bartlett, J. Noga, Chem. Phys. Lett. 150, 29 (1988)
87. T. van Voorhis, M. Head-Gordon J. Chem. Phys. 113, 8873 (2000)
88. W. Kutzelnigg, Mol. Phys. 94, 65 (1998)
89. R. J. Bartlett, J. D. Watts, S. A. Kucharski, J. Noga, Chem. Phys. Lett. 165, 513 (1990); S. A. Kucharski, R. J. Bartlett,Chem. Phys. Lett. 237, 264 (1995)
90. W. Kutzelnigg, St. Vogtner, Int. J. Quantum Chem. 60, 235 (1996) W. Klopper, W. Kutzelnigg, H. Müller, J. Noga, St. Vogtner, Top. Curr. Chem. 203, 21 (1999)
91. K. Patkowski, W. Cencek, M. Jeziorska, B. Jeziorski, K. Szalewicz, J. Phys. Chem. A 111, 7611 (2007)
92. J. L. Heully, J.-P. Malrieu, J. Mol. Struct. (THEOCHEM) 768, 53 (2006)
93. W. Kutzelnigg, to be published