Configuration interaction based on constrained density functional theory: A multireference method

Journal of Chemical Physics

Volumn 127, Issue 16, 2007, Pages

  Wu, Qin ^a   Cheng, Chiao Lun ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINED OPTIMIZATION; CORRELATION METHODS; ERROR ANALYSIS; FORMING; GROUND STATE; HAMILTONIANS;

DYNAMIC CORRELATION; INTERATOMIC DISTANCES; MULTIREFERENCE APPROACH; NEAR-DEGENERATE SYSTEMS; STATIC CORRELATION;

DENSITY FUNCTIONAL THEORY;

EID: 36049009689     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2800022     Document Type: Article

References (64)

1. W. J. Hehre, L. Radom, P. R. Schleyer, and J. A. Pople, Ab initio Molecular Orbital Theory (Wiley, New York, 1986).
2. R. Shepard, in Advances in Chemical physics: Ab initio Methods in Quantum Chemistry II, edited by K. P. Lawley (Wiley, New York, 1987), Vol. 69, p. 63.
3. R. J. Bartlett and J. F. Stanton, Reviews in Computational Chemistry (VCH, New York, 1994), Vol. 5, pp. 65-169.
4. T. D. Crawford and H. F. Schaefer III, Reviews in Computational Chemistry (VCH, New York, 2000), Vol. 14, pp. 33-136.
5. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
6. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
7. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
8. D. Cremer, Mol. Phys. 99, 1899 (2001).
9. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993).
10. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
11. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley VCH, Weinheim, 2001).
12. A. D. Becke, J. Chem. Phys. 122, 064101 (2005).
13. J. C. Slater, J. B. Mann, T. M. Wilson, and J. H. Wood, Phys. Rev. 184, 672 (1969).
14. M. Filatov and S. Shaik, Chem. Phys. Lett. 304, 429 (1999).
15. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 111, 4056 (1999).
16. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003).
17. P. Borowski, K. Jordan, J. Nichols, and P. Nachtigall, Theor. Chem. Acc. 99, 135 (1998).
18. J. Grafenstein and D. Cremer, Mol. Phys. 103, 279 (2005).
19. W. Wu and S. Shaik, Chem. Phys. Lett. 301, 37 (1999).
20. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
21. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999).
22. R. Neumann, R. H. Bobes, and N. Handy, Mol. Phys. 87, 1 (1996).
23. Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 024502 (2005).
24. Q. Wu and T. Van Voorhis, J. Chem. Theory Comput. 2, 765 (2006).
25. M. Fuchs, Y. M. Niquet, X. Gonze, and K. Burke, J. Chem. Phys. 122, 094116 (2005).
26. T. Bally and G. N. Sastry, J. Phys. Chem. A 101, 7923 (1997).
27. J. P. Perdew, in Density Functional Methods in Physics, edited by R. M. Dreizler (Plenum, New York, 1985), pp. 265-308.
28. A. D. Dutoi and M. Head-Gordon, Chem. Phys. Lett. 422, 230 (2006).
29. A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. 125, 194112 (2006).
30. O. Gunnarsson. and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
31. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995).
32. P. H. Dederichs, S. Blügel, R. Zeller, and H. Akai, Phys. Rev. Lett. 53, 2512 (1984).
33. J. Behler, B. Delley, S. Lorenz, K. Reuter, and M. Scheffler, Phys. Rev. Lett. 94, 036104 (2005).
34. I. Rudra, Q. Wu, and T. Van Voorhis, J. Chem. Phys. 124, 024103 (2006).
35. Q. Wu and T. Van Voorhis, J. Chem. Phys. 125, 164105 (2006).
36. J. Behler, B. Delley, K. Reuter, and M. Scheffler, Phys. Rev. B 75, 115409 (2007).
37. E. R. Davidson and A. A. Jarzecki, in Recent Advances in Multireference Methods, edited by H. Kirao (World Scientific, Singapore, 1990), pp. 31-63.
38. M. R. Hoffmann, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), Vol. 2, pp. 1166-1190.
39. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987).
40. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006).
41. J. Gerratt, D. L. Cooper, P. B. Karadakov, and M. Raimondi, Chem. Soc. Rev. 26, 87 (1997).
42. T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov, and M. Raimondi, Theor. Chem. Acc. 93, 343 (1996).
43. T. Thorsteinsson and D. L. Cooper, Theor. Chem. Acc. 94, 233 (1996).
44. J. P. Perdew and M. Levy, Phys. Rev. B 56, 16021 (1997).
45. Y. Zhang and W. Yang, J. Chem. Phys. 109, 2604 (1998).
46. J. Grafenstein, J. Chem. Phys. 120, 524 (2004).
47. M. Lundberg and P. E. M. Siegbahn, J. Chem. Phys. 122, 224, 103 (2005).
48. A. D. Becke, J. Chem. Phys. 88, 2547 (1988).
49. F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
50. R. G. Parr, P. W. Ayers, and R. F. Nalewajski, J. Phys. Chem. A 109, 3957 (2005).
51. C. F. Guerra, J.-W. Handgraaf, E. J. Baerends, and F. M. Bickelhaupt, J. Comput. Chem. 25, 189 (2003).
52. Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, et al., Phys. Chem. Chem. Phys. 8, 3172 (2006).
53. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
54. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
55. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
56. Q. Wu and T. Van Voorhis, J. Phys. Chem. A 110, 9212 (2006).
57. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
58. C. D. Sherrill, A. I. Krylov, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
59. S. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
60. Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 2, 364 (2006).
61. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006).
62. P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 124, 091102 (2006).
63. A. J. Cohen, P. Mori-Sánchez, and W. Yang, J. Chem. Phys. 126, 191109 (2007).
64. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).