Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix

Journal of Chemical Physics

Volumn 125, Issue 20, 2006, Pages

  Kobayashi, Masato ^a   Akama, Tomoko ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION;

HARTREE-FOCK DENSITY MATRIX; PERTURBATION ENERGY;

PERTURBATION TECHNIQUES;

EID: 33751556021     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2388261     Document Type: Article

References (69)

1. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986).
2. J. A. Pople and W. J. Hehre, J. Comput. Phys. 27, 161 (1978).
3. M. Head-Gordon and J. A. Pople, J. Chem. Phys. 89, 5777 (1988).
4. P. M. W. Gill and J. A. Pople, Int. J. Quantum Chem. 40, 753 (1991).
5. R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 95, 5889 (1991).
6. T. P. Hamilton and H. F. Schaefer III, Chem. Phys. 150, 163 (1991).
7. S. Ten-no, Chem. Phys. Lett. 211, 259 (1993).
8. K. Ishida, Int. J. Quantum Chem. 59, 209 (1996).
9. T. Yanai, K. Ishida, H. Nakano, and K. Hirao, Int. J. Quantum Chem. 76, 396 (2000).
10. K. Ishida, in Recent Research Developments in Quantum Chemistry, edited by, S. G. Pandalai, (Transworld Research Network, India, 2001), Vol. 2, pp. 147-223.
11. M. Dupuis and A. Marquez, J. Chem. Phys. 114, 2067 (2001).
12. H. Nakai and M. Kobayashi, Chem. Phys. Lett. 388, 50 (2004).
13. M. Kobayashi and H. Nakai, J. Chem. Phys. 121, 4050 (2004).
14. M. Katouda, M. Kobayashi, H. Nakai, and S. Nagase, J. Theor. Comput. Chem. 4, 139 (2005).
15. C. A. White and M. Head-Gordon, J. Chem. Phys. 101, 6593 (1994).
16. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
17. C. H. Choi, K. Ruedenberg, and M. S. Gordon, J. Comput. Chem. 22, 1484 (2001).
18. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
19. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
20. E. Schwegler and M. Challacombe, J. Chem. Phys. 111, 6223 (1999).
21. J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105, 8969 (1996).
22. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
23. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
24. S. Y. Wu and C. S. Jayanthi, Phys. Rep. 358, 1 (2002).
25. K. Ńmeth and G. E. Scuseria, J. Chem. Phys. 113, 6035 (2000).
26. D. Khalmi,. Szabados, and P. R. Surján, Phys. Rev. Lett. 95, 013002 (2005).
27. P. G. Mezey, J. Math. Chem. 18, 141 (1995).
28. W. Kohn, Int. J. Quantum Chem. 56, 229 (1995).
29. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
30. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
31. W. Yang and T.-S. Lee, J. Chem. Phys. 103, 5674 (1995).
32. D. M. Shaw and A. St-Amant, J. Theor. Comput. Chem. 3, 419 (2004).
33. S. L. Dixon and K. M. Merz, Jr., J. Chem. Phys. 107, 879 (1997).
34. A. van der Vaart, V. Gogonea, S. L. Dixon, and K. M. Merz, Jr., J. Comput. Chem. 21, 1494 (2000).
35. J. M. Cabrera-Trujillo and J. Robles, Phys. Rev. B 64, 165708 (2001).
36. T. Akama, M. Kobayashi, and H. Nakai (unpublished).
37. P. Pulay and S. Saebø, Theor. Chim. Acta 69, 357 (1986).
38. M. Schütz, G. Hetzer, and H.-J. Werner, J. Chem. Phys. 111, 5691 (1999).
39. G. Hetzer, M. Schütz, H. Stoll, and H.-J. Werner, J. Chem. Phys. 113, 9443 (2000).
40. S. Saebø and P. Pulay, J. Chem. Phys. 115, 3975 (2001).
41. J. E. Subotnik and M. Head-Gordon, J. Chem. Phys. 122, 034109 (2005).
42. M. Feyereisen, G. Fitzgernald, and A. Komornicki, Chem. Phys. Lett. 208, 359 (1993).
43. D. E. Bernholdt and R. J. Harrison, Chem. Phys. Lett. 250, 477 (1996).
44. F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997).
45. J. Almlöf, Chem. Phys. Lett. 181, 319 (1991).
46. M. Häser and J. Almlöf, J. Chem. Phys. 96, 489 (1992).
47. M. Häser, Theor. Chim. Acta 87, 147 (1993).
48. G. Rauhut and P. Pulay, Chem. Phys. Lett. 248, 223 (1996).
49. A. K. Wilson and J. Almlöf, Theor. Chim. Acta 95, 49 (1997).
50. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 110, 3660 (1999).
51. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996).
52. M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001).
53. A. P. Rendell and T. J. Lee, J. Chem. Phys. 101, 400 (1994).
54. C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000).
55. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 111, 8330 (1999).
56. N. Flocke and R. J. Bartlett, J. Chem. Phys. 121, 10935 (2004).
57. P. Constans, P. Y. Ayala, and G. E. Scuseria, J. Chem. Phys. 113, 10451 (2000).
58. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993).
59. P. R. Surján, Chem. Phys. Lett. 406, 318 (2005).
60. M. Kobayashi and H. Nakai, Chem. Phys. Lett. 420, 250 (2006).
61. Z. Szekeres, P. G. Mezey, and P. R. Surján, Chem. Phys. Lett. 424, 420 (2006).
62. R. B. Sidje, ACM Trans. Math. Softw. 24, 130 (1998).
63. C. Moler and C. V. Loan, SIAM Rev. 45, 3 (2003).
64. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
65. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
66. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
67. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
68. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
69. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).