Real versus artifactual symmetry-breaking effects in Hartree-Fock, density-functional, and coupled-cluster methods

Journal of Chemical Physics

Volumn 120, Issue 16, 2004, Pages 7298-7306

  Russ, Nicholas J ^a   Crawford, T Daniel ^a   Tschumper, Gregory S ^b  

^a VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

^b UNIVERSITY OF MISSISSIPPI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTIFACTUAL SYMMETRY-BREAKING EFFECTS; COUPLED-CLUSTER METHODS; EXCITATION ENERGY; HARTREE-FOCK; POLYATOMIC MOLECULES;

APPROXIMATION THEORY; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; PERTURBATION TECHNIQUES;

PROBABILITY DENSITY FUNCTION;

EID: 2442511937     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1687336     Document Type: Article

References (82)

1. P. O. Löwdin, Rev. Mod. Phys. 35, 496 (1963).
2. E. R. Davidson and W. T. Borden, J. Phys. Chem. 87, 4783 (1983).
3. J. Von Neumann and E. Wigner, Z. Phys. 30, 467 (1929).
4. J. Stanton, J. Chem. Phys. 115, 10 382 (2001).
5. M. Mayer, L. S. Cederbaum, and H. Köppel, J. Chem. Phys. 100, 899 (1994).
6. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
7. T. D. Crawford and H. F. Schaefer, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 2000), Vol. 14, Chap. 2, pp. 33-136.
8. R. J. Bartlett, in Modern Electronic Structure Theory, Vol. 2 of Advanced Series in Physical Chemistry, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Chap. 16, pp. 1047-1131.
9. T. J. Lee and G. E. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Dordrecht, 1995), pp. 47-108.
10. J. Gauss, in Encyclopedia of Computational Chemistry, edited by P. Schleyer (Wiley, New York, 1998).
11. K. Asmis, T. Taylor, and D. Neumark, J. Chem. Phys. 111, 8838 (1999).
12. S. Gwaltney and M. Head-Gordon, Phys. Chem. Chem. Phys. 3, 4495 (2001).
13. L. Knight, D. Hill, T. Kirk, and C. Arrington, J. Phys. Chem. 96, 555 (1992).
14. J. Martin, J. François, and R. Gijbels, J. Chem. Phys. 90, 6469 (1989).
15. J. Martin, J. François, and R. Gijbels, Chem. Phys. Lett. 193, 243 (1992).
16. L. Andrews and P. H. T. Burkholder, J. Chem. Phys. 98, 922 (1993).
17. C. Thompson, L. Andrews, J. Martin, and J. El-Yazal, J. Phys. Chem. 99, 13 839 (1995).
18. C. Thompson and L. Andrews, J. Am. Chem. Soc. 117, 10 125 (1995).
19. A. Faibis, E. Kanter, L. Tack, E. Bakke, and B. Zabransky, J. Phys. Chem. 91, 6445 (1987).
20. Z. Vager and E. Kanter, J. Phys. Chem. 93, 7745 (1989).
21. R. S. Grev, I. L. Alberts, and H. F. Schaefer, J. Phys. Chem. 94, 3379 (1990).
22. J. Martin, J. P. François, and R. Gijbels, J. Chem. Phys. 93, 5037 (1990).
23. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991).
24. J. D. Watts, J. F. Stanton, and R. J. Bartlett, Chem. Phys. Lett. 178, 471 (1991).
25. K. Raghavachari, Chem. Phys. Lett. 171, 249 (1990).
26. P. Taylor, J. Martin, J. François, and R. Gijbela, J. Phys. Chem. 95, 6530 (1991).
27. G. Orlova and J. Goddard, Chem. Phys. Lett. 363, 486 (2002).
28. J. Čížek and J. Paldus, J. Chem. Phys. 47, 3976 (1967).
29. J. Paldus and J. Čížek, Chem. Phys. Lett. 3, 1 (1969).
30. J. Paldus and J. Čížek, J. Chem. Phys. 52, 2919 (1970).
31. J. Paldus and J. Čížek, J. Chem. Phys. 54, 2293 (1971).
32. J. Paldus and J. Čížek, Can. J. Chem. 63, 1803 (1985).
33. K. Deguchi, K. Nishikawa, and S. Aono, J. Chem. Phys. 75, 4165 (1981).
34. W. D. Allen, D. A. Horner, R. L. DeKock, R. B. Remington, and H. F. Schaefer, Chem. Phys. 133, 11 (1989).
35. Y. Yamaguchi, I. L. Alberts, J. D. Goddard, and H. F. Schaefer, Chem. Phys. 147, 309 (1990).
36. N. A. Burton, Y. Yamaguchi, I. L. Alberts, and H. F. Schaefer, J. Chem. Phys. 95, 7466 (1991).
37. D. J. Rowe, Rev. Mod. Phys. 40, 153 (1968).
38. P. Jørgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981).
39. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. A 96, 135 (1992).
40. R. Bauemschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
41. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
42. R. Bauernschmitt and R. Ahlrichs, J. Chem. Phys. 104, 9047 (1996).
43. C. Sherrill, M. Lee, and M. Head-Gordon, Chem. Phys. Lett. 302, 425 (1999).
44. R. Cohen and C. Sherrill, J. Chem. Phys. 114, 8257 (2001).
45. T. D. Crawford, J. F. Stanton, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 107, 10 626 (1997).
46. R. K. Nesbet, Phys. Rev. 109, 1632 (1958).
47. R. A. Chiles and C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981).
48. L. Z. Stolarczyk and H. J. Monkhorst, Int. J. Quantum Chem., Symp. 18, 267 (1984).
49. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. 164, 185 (1989).
50. J. F. Stanton, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 97, 5554 (1992).
51. L. A. Barnes and R. Lindh, Chem. Phys. Lett. 223, 207 (1994).
52. Y. Xie, W. D. Allen, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 104, 7615 (1996).
53. T. D. Crawford, J. F. Stanton, P. G. Szalay, and H. F. Schaefer, J. Chem. Phys. 107, 2525 (1997).
54. T. D. Crawford and J. F. Stanton, J. Chem. Phys. 112, 7873 (2000).
55. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
56. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988).
57. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
58. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990); 167, 609(E) (1990).
59. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990); 167, 609(E) (1990).
60. M. R. Hoffmann and H. F. Schaefer, Adv. Quantum Chem. 18, 207 (1986).
61. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
62. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
63. U. Kaldor, Theor. Chim. Acta 80, 427 (1991).
64. D. Mukhopadhyay, S. Mukhopadhyay, R. Chaudhuri, and D. Mukherjee, Theor. Chim. Acta 80, 441 (1991).
65. C. M. L. Rittby and R. J. Bartlett, Theor. Chim. Acta 80, 469 (1991).
66. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
67. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
68. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
69. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
70. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 95, 2623 (1991).
71. J. Gauss and J. F. Stanton, Chem. Phys. Lett. 276, 70 (1997).
72. J. F. Stanton and J. Gauss, in Recent Advances in Coupled-Cluster Methods, edited by R. J. Bartlett (World Scientific, Singapore, 1997), pp. 49-79.
73. P. G. Szalay, J. Gauss, and J. F. Stanton, Theor. Chim. Acta 100, 5 (1998).
74. M. E. Casida, in Recent Advances in Density Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), Vol. 1.
75. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
76. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
77. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, computer code ACES II, 1993. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
78. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Gaussian, Inc., Pittsburgh, PA, 1998.
79. T. D. Crawford, C. D. Sherrill, E. F. Valeev et al., computer code PSI 3.2, 2003.
80. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
81. 2 in Eq. (8) will be negative. Thus the RPA values plotted in the figures beyond the crossing point with the ground state are, in fact, imaginary excitation energies.
82. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).