Comparison of low-order multireference many-body perturbation theories

Journal of Chemical Physics

Volumn 122, Issue 13, 2005, Pages

  Chaudhuri, Rajat K ^a,e   Freed, Karl F ^a   Hose, Gabriel ^a   Piecuch, Piotr ^b   Kowalski, Karol ^b   Włoch, Marta ^b   Chattopadhyay, Sudip ^c,f   Mukherjee, Debashis ^c   Rolik, Zoltán ^d   Szabados, Ágnes ^d   Tóth, Gábor ^d   Surján, Péter R ^d  

^a UNIVERSITY OF CHICAGO   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c DEPARTMENT OF MATERIALS SCIENCE   (India)

^d EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^e INDIAN INSTITUTE OF ASTROPHYSICS   (India)

^f INDIAN INSTITUTE OF ENGINEERING SCIENCE AND TECHNOLOGY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

FULL CONFIGURATION INTERACTION (FCI); LOW-ORDER MULTIREFERENCE PERTURBATION THEORIES; VALENCE SHELL HAMILTONIAN (HV) METHOD;

APPROXIMATION THEORY; BERYLLIUM; CARBON; CLUTCHES; HAMILTONIANS; HYDROGEN; SILICON COMPOUNDS;

PERTURBATION TECHNIQUES;

EID: 24144454198     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1863912     Document Type: Article

References (93)

1. K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 0022-3654 94, 5483 (1990); K. Andersson, P.-A. Malmqvist, and B. O. Roos J. Chem. Phys. 96, 1218 (1992).
2. K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 0022-3654 94, 5483 (1990); K. Andersson, P.-A. Malmqvist, and B. O. Roos J. Chem. Phys. 96, 1218 (1992).
3. K. Hirao, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85354-D 190, 374 (1992), K. Hirao, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85710-R 196, 397 (1992); K. Hirao, Chem. Phys. Lett. 201, 59 (1993).
4. K. Hirao, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85354-D 190, 374 (1992), K. Hirao, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85710-R 196, 397 (1992); K. Hirao, Chem. Phys. Lett. 201, 59 (1993).
5. K. Hirao, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85354-D 190, 374 (1992), K. Hirao, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)85710-R 196, 397 (1992); K. Hirao, Chem. Phys. Lett. 201, 59 (1993).
6. P. M. Kozłowski and E. R. Davidson, J. Chem. Phys. 0021-9606 10.1063/1.466355 100, 3672 (1994); P. M. Kozłowski and E. R. Davidson, Chem. Phys. Lett. 222, 615 (1994).
7. P. M. Kozłowski and E. R. Davidson, J. Chem. Phys. 0021-9606 10.1063/1.466355 100, 3672 (1994); P. M. Kozłowski and E. R. Davidson, Chem. Phys. Lett. 222, 615 (1994).
8. M. R. Hoffmann, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)86124-Z 195, 127 (1992); M. R. Hoffmann, J. Chem. Phys. 100, 6125 (1996).
9. M. R. Hoffmann, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)86124-Z 195, 127 (1992); M. R. Hoffmann, J. Chem. Phys. 100, 6125 (1996).
10. H. Nakano, J. Chem. Phys. 99, 7983 (1993).
11. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leninger, and J. P. Malrieu, J. Chem. Phys. 114, 10252 (2001).
12. C. Angeli, R. Cimiraglia, and J. P. Malrieu, J. Chem. Phys. 117, 9138 (2002).
13. U. S. Mahapatra, B. Datta, and D Mukherjee, Chem. Phys. Lett. 0009-2614 110, 42 (1999); U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999).
14. U. S. Mahapatra, B. Datta, and D Mukherjee, Chem. Phys. Lett. 0009-2614 110, 42 (1999); U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999).
15. P. Ghosh, S. Chattopadhyay, D. Jana, and D. Mukherjee, Int. J. Mol. Sci. 3, 733 (2002).
16. S. Chattopadhyay (private communication).
17. Z. Rolik, Á. Szabados, and P. R. Surján, J. Chem. Phys. 119, 1922 (2003).
18. P. R. Surján, Z. Rolik, Á. Szabados, and D. Kohalmi, Ann. Phys. 13, 223 (2004).
19. P. R. Surján and Á. Szabados, in Fundamental World of Quantum Chemistry, A Tribute to the Memory of Per-Olov Löwdin, edited by, E. J. Brändas, and, E. S. Kryachko, (Kluwer, Dordrecht, 2004), Vol. III, p. 129.
20. G. Hose, Theor. Chim. Acta 72, 303 (1987); G. Hose (private communication).
21. G. Hose, Theor. Chim. Acta 72, 303 (1987); G. Hose (private communication).
22. J. P. Malrieu, P. Durand, and J. P. Daudey, J. Phys. A 18, 809 (1985).
23. K. F. Freed in Lecture Notes in Chemistry (Springer, Berlin, 1989), Vol. 52, p. 1, and references therein.
24. F. Coester, Nucl. Phys. 7, 421 (1958).
25. F. Coester and H. Kümmel, Nucl. Phys. 17, 477 (1960).
26. J. Čížek, J. Chem. Phys. 45, 4256 (1966).
27. J. Čížek, Adv. Chem. Phys. 14, 35 (1969).
28. M. Schütz, J. Chem. Phys. 116, 8772 (2002).
29. R. M. Olson, S. Varganov, M. S. Gordon et al., J. Am. Chem. Soc. (in press), Web Release Date 30-Dec-2004 (Article) DOI: 10.1021/ja0401971.
30. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
31. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002), and references therein.
32. P. Piecuch, K. Kowalski, P.-D. Fan, and I. S. O. Pimienta, in Advanced Topics in Theoretical Chemical Physics, Progress in Theoretical Chemistry and Physics, Vol. 12, edited by, J. Maruani, R. Lefebvre, and, E. Brändas, (Kluwer, Dordrecht, 2003), pp. 119-206, and references therein.
33. P. Piecuch, K. Kowalski, I. S. O. Pimienta et al., Theor. Chem. Acc. 112, 349 (2004).
34. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczyński, (World Scientific, Singapore, 2000), Vol. 5, pp. 1-104.
35. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000).
36. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 291 (1989), and references therein.
37. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999), and references therein.
38. P. Piecuch and K. Kowalski, Int. J. Mol. Sci. 3, 676 (2002), and references therein.
39. K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000).
40. P. Mach, J. Mášik, J. Urban, and I. Hubač, Mol. Phys. 94, 173 (1998).
41. J. Mášik and I. Hubač, Adv. Quantum Chem. 31, 75 (1999).
42. J. Pittner, P. Nachtigall, P. Čársky, J. Mášik, and I. Hubač, J. Chem. Phys. 110, 10275 (1999).
43. I. Hubač, J. Pittner, and P. Čársky, J. Chem. Phys. 112, 8779 (2000).
44. J. Pittner, P. Nachtigall, P. Čársky, and I. Hubač, J. Phys. Chem. A 105, 1354 (2001).
45. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998).
46. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999).
47. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991).
48. N. Oliphant and L. Adamowicz, J. Chem. Phys. 96, 3739 (1992).
49. N. Oliphant and L. Adamowicz, Int. Rev. Phys. Chem. 12, 339 (1993).
50. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993).
51. P. Piecuch and L. Adamowicz, J. Chem. Phys. 100, 5792 (1994).
52. P. Piecuch and L. Adamowicz, J. Chem. Phys. 102, 898 (1995).
53. K. B. Ghose, P. Piecuch, and L. Adamowicz, J. Chem. Phys. 103, 9331 (1995).
54. L. Adamowicz, P. Piecuch, and K. B. Ghose, Mol. Phys. 94, 225 (1998).
55. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
56. P. Piecuch, S. A. Kucharski, and V. Špirko, J. Chem. Phys. 111, 6679 (1999).
57. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 8490 (2000).
58. K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 643 (2001).
59. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 347, 237 (2001).
60. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, Phys. Rev. A 54, 343 (1996).
61. R. K. Chaudhuri and K. F. Freed, J. Chem. Phys. 107, 6699 (1996), and references therein.
62. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, Chichester, 2001).
63. Á. Szabados, Z. Rolik, and P. R. Surján, J. Chem. Phys. (in press).
64. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 103, 4990 (1995).
65. H. Witek, H. Nakano, and K. Hirao, J. Chem. Phys. 118, 8197 (2003).
66. W. Hehre, R. Ditchfield, and J. Pople, J. Chem. Phys. 56, 2257 (1972).
67. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
68. P. O. Widmark, P.-A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
69. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
70. K. Kowalski and P. Piecuch, J. Chem. Phys. 120, 1715 (2004).
71. P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musiał, Comput. Phys. Commun. 149, 71 (2002).
72. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.452353 86, 7041 (1987); J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401 (E) (1988).
73. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.452353 86, 7041 (1987); J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401 (E) (1988).
74. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
75. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
76. M. Kállay, P. G. Szalay, and P. R. Surján, J. Chem. Phys. 117, 980 (2002).
77. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
78. M. Włoch, J. R. Gour, K. Kowalski, and P. Piecuch, J. Chem. Phys. (submitted).
79. M. Kállay and P. R. Surján, J. Chem. Phys. 113, 1359 (2000).
80. P. R. Surján and M. Kállay, J. Mol. Struct.: THEOCHEM 547, 145 (2001).
81. W. J. Laidig, G. Fitzgerald, and R. J. Bartlett, Chem. Phys. Lett. 115, 151 (1985).
82. G. D. Purvis, R. Sheppard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983).
83. A. Banerjee and J. Simons, Chem. Phys. 87, 215 (1984).
84. M. R. Hoffmann, X. C. Wang, and K. F. Freed, Chem. Phys. Lett. 136, 392 (1987).
85. R. K. Chaudhuri, J. P. Finley, and K. F. Freed, J. Chem. Phys. 106, 4067 (1997).
86. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 85, 6510 (1986).
87. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 86, 1420 (1987).
88. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
89. C. W. Bauschlicher and I. Shavitt, J. Am. Chem. Soc. 100, 739 (1978).
90. M. E. Colvin, R. S. Grev, H. F. Schaefer, and J. C. Bicerano, Chem. Phys. Lett. 99, 399 (1983).
91. D. M. Potts, C. M. Taylor, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 114, 2592 (2001).
92. R. W. A. Havenith and P. R. Taylor, J. Chem. Phys. 120, 4619 (2004).
93. X. Li, P. Piecuch, and J. Paldus, Chem. Phys. Lett. 224, 267 (1994).