Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states

Journal of Chemical Physics

Volumn 126, Issue 24, 2007, Pages

  Shiozaki, Toru ^a   Hirao, Kimihiko ^a,b   Hirata, So ^c  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c University of Florida   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTER SINGLES; QUADRUPLES; RAYLEIGH SCHRODINGER PERTURBATION THEORY; SPACE OF TRIPLES;

APPROXIMATION THEORY; EQUATIONS OF MOTION; EXCITED STATES; GROUND STATE; PERTURBATION TECHNIQUES; WAVE FUNCTIONS;

MOLECULAR VIBRATIONS;

EID: 34547281337     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2741262     Document Type: Article

References (74)

1. H. J. Monkhorst, Int. J. Quantum Chem., Symp. 11, 421 (1977).
2. S. Ghosh, D. Mukherjee, and S. Bhattacharyya, Mol. Phys. 43, 173 (1981).
3. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A 28, 1217 (1983).
4. M. Takahashi and J. Paldus, J. Chem. Phys. 85, 1486 (1986).
5. H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978).
6. H. Nakatsuji, Chem. Phys. Lett. 67, 329 (1979).
7. H. Nakatsuji, Chem. Phys. Lett. 177, 331 (1991).
8. K. Emrich, Nucl. Phys. A351, 379 (1981).
9. K. Emrich, Nucl. Phys. A351, 397 (1981).
10. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Symp. 18, 255 (1984).
11. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
12. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
13. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
14. H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990).
15. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
16. R. J. Rico and M. Head-Gordon, Chem. Phys. Lett. 213, 224 (1993).
17. S. Hirata, J. Chem. Phys. 121, 51 (2004).
18. M. Kállay and J. Gauss, J. Chem. Phys. 121, 9257 (2004).
19. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
20. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
21. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998).
22. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 9221 (1998).
23. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 5644 (2000).
24. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001).
25. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
26. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000).
27. S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001).
28. S. Hirata, P.-D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, J. Chem. Phys. 121, 12197 (2004).
29. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 114, 3919 (2001).
30. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 115, 3967 (2001).
31. Y. J. Bomble, J. F. Stanton, M. Kállay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005).
32. M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005).
33. M. Kállay and P. R. Surján, J. Chem. Phys. 115, 2945 (2001).
34. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
35. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
36. H. Koch, O. Christiansen, P. Jørgensen, A. Sanchez De Meras, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997).
37. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995).
38. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 258, 581 (1996).
39. J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, J. Chem. Phys. 105, 6979 (1996).
40. K. Kowalski and P. Piecuch, J. Chem. Phys. 120, 1715 (2004).
41. M. Woch, J. R. Gour, K. Kowalski, and P. Piecuch, J. Chem. Phys. 122, 214107 (2005).
42. J. F. Stanton and J. Gauss, J. Chem. Phys. 103, 1064 (1995).
43. J. F. Stanton and J. Gauss, Theor. Chim. Acta 93, 303 (1996).
44. J. F. Stanton and J. Gauss, Theor. Chim. Acta 95, 97 (1997).
45. P.-O. Löwdin, J. Math. Phys. 3, 969 (1962).
46. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
47. J. E. Del Bene, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 106, 6051 (1997).
48. S. Hirata, J. Phys. Chem. A 107, 9887 (2003).
49. S. Hirata, Theor. Chem. Acc. 116, 2 (2006).
50. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 326, 255 (2000).
51. N. H. March, W. H. Young, and S. Sampanthar, The Many-Body Problem in Quantum Mechanics (Cambridge University Press, Cambridge, 1967).
52. S. Hirata, R. Podeszwa, M. Tobita, and R. J. Bartlett, J. Chem. Phys. 120, 2581 (2004).
53. M. Nooijen, K. R. Shamasundar, and D. Mukherjee, Mol. Phys. 103, 2277 (2005).
54. D. Mukhopadhyay, S. Mukhopadhyay, R. Chaudhuri, and D. Mukherjee, Theor. Chim. Acta 80, 441 (1991).
55. L. Meissner and R. J. Bartlett, J. Chem. Phys. 102, 7490 (1995).
56. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 107, 6812 (1997).
57. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
58. M. Head-Gordon, R. J. Rico, M. Oumi, and T. J. Lee, Chem. Phys. Lett. 219, 21 (1994).
59. S. Hirata, J. Chem. Phys. 122, 094105 (2005).
60. T. P. Straatsma, E. Apr̀, T. L. Windus, NWCHEM, a computational chemistry package for parallel computers, Pacific Northwest National Laboratory, Richland, WA, 2003.
61. J. Olsen, P. Jørgensen, H. Koch, A. Balkova, and R. J. Bartlett, J. Chem. Phys. 104, 8007 (1996).
62. H. Larsen, J. Olsen, P. Jørgensen, and O. Christiansen, J. Chem. Phys. 113, 6677 (2000).
63. J. W. Krogh and J. Olsen, Chem. Phys. Lett. 344, 578 (2001).
64. G. K.-L. Chan, M. Kállay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004).
65. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996).
66. P.-D. Fan and S. Hirata, J. Chem. Phys. 124, 104108 (2006).
67. P.-D. Fan, M. Kamiya, and S. Hirata, J. Chem. Theory Comput. 3, 1036 (2007).
68. M. J. Weiss, C. E. Kuyatt, and S. Mielczarek, J. Chem. Phys. 54, 4147 (1971).
69. J. E. Mentall, E. P. Gentieu, M. Krauss, and D. Neumann, J. Chem. Phys. 55, 5471 (1971).
70. A. E. Douglas and J. R. Morton, Astrophys. J. 131, 1 (1960).
71. M. Carre, Physica (Amsterdam) 41, 63 (1969).
72. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 347, 237 (2001).
73. L. Meissner, Mol. Phys. 104, 2073 (2006).
74. S. R. Gwaltney, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 248, 189 (1996).