Alternative perturbation theories for triple excitations in coupled-cluster theory

Molecular Physics

Volumn 108, Issue 21-23, 2010, Pages 2951-2960

  Taube, Andrew G ^a,b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b D E SHAW RESEARCH   (United States)

Author keywords

bond breaking; coupled cluster theory; perturbation; quasidegeneracy; triple excitations

Indexed keywords

BOND-BREAKING; COUPLED-CLUSTER THEORY; PERTURBATION; QUASIDEGENERACY; TRIPLE EXCITATION;

COMPUTATION THEORY; NUMERICAL METHODS; QUANTUM CHEMISTRY; QUANTUM COMPUTERS; QUANTUM THEORY;

PERTURBATION TECHNIQUES;

EID: 78649612106     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.505210     Document Type: Conference Paper

References (66)

1. R.J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007).
2. J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
3. Y.S. Lee, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 81, 5906 (1984).
4. M. Urban, J. Noga, S.J. Cole and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
5. K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
6. J.D. Watts, J. Gauss and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
7. X. Li and J. Paldus, J. Chem. Phys. 115, 5759 (2001).
8. O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008).
9. K. Bhaskaran-Nair, O. Demel and J. Pittner, J. Chem. Phys. 129, 184105 (2008).
10. F.A. Evangelista, E. Prochnow, J. Gauss and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010).
11. S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 5243 (1998).
12. T.D. Crawford and J.F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
13. S.R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
14. S.R. Gwaltney, C.D. Sherrill, M. Head-Gordon and A.I. Krylov, J. Chem. Phys. 113, 3548 (2000).
15. S.R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001).
16. P. Piecuch and M. Wloch, J. Chem. Phys. 123, 224105 (2005).
17. S. Hirata, M. Nooijen, I. Grabowski and R.J. Bartlett, J. Chem. Phys. 114, 3919 (2001).
18. S. Hirata, P.-D. Fan, A.A. Auer, M. Nooijen and P. Piecuch, J. Chem. Phys. 121, 12197 (2004).
19. A.G. Taube and R.J. Bartlett, J. Chem. Phys. 128, 044110 (2008).
20. A.G. Taube and R.J. Bartlett, J. Chem. Phys. 128, 044111 (2008).
21. A. Dutta and C.D. Sherrill, J. Chem. Phys. 118, 1610 (2003).
22. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
23. P.C. Hariharan and J.A. Pople, Theor. Chim. Acta 28, 213 (1973).
24. N.C. Handy, P.J. Knowles and K. Somasundram, Theor. Chem. Acta 68, 87 (1985).
25. P.M.W. Gill and L. Radom, Chem. Phys. Lett. 132, 16 (1986).
26. P.M.W. Gill, J.A. Pople, L. Radom and R.H. Nobes, J. Chem. Phys. 89, 7307 (1988).
27. H. Sekino and R.J. Bartlett, Int. J. Quantum Chem. 26, 255 (1984).
28. J. Geertsen, C. M. Rittby and R.J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
29. J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
30. J.F. Stanton, J. Chem. Phys. 99, 8840 (1993).
31. P.-O. Lö wdin, J. Math. Phys. 3, 969 (1962).
32. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
33. S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 9221 (1998).
34. P.S. Epstein, Phys. Rev. 28, 695 (1926).
35. R.K. Nesbet, Proc. R. Soc. London, Ser. A 230, 312 (1955).
36. J.F. Stanton, Chem. Phys. Lett. 281, 130 (1997).
37. M. Wloch, J.R. Gour and P. Piecuch, J. Phys. Chem. A 111, 11359 (2007).
38. J.F. Stanton, J. Gauss, J.D. Watts, M. Nooijen, N. Oliphant, S.A. Perera, P.G. Szalay, W.J. Lauderdale, S.A. Kucharski, S.R. Gwaltney, S. Beck, A. Balková , D.E. Bernholdt, K.K. Baeck, P. Rozyczko, H. Sekino, C. Hober and R.J. Bartlett, ACES II is a program product of the Quantum Theory Project (University of Florida, Gainesville, FL), Integral packages included are: J. Almlö f and P.R. Taylor, VMOL; P. Taylor, VPROPS; and T. Helgaker, H.J. Å . Jensen, P. Jørgensen, J. Olsen, and P.R. Taylor, ABACUS.
39. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis and J.A. Montgomery Jr, J. Comput. Chem. 14, 1347 (1993).
40. M.S. Gordon and M.W. Schmidt, in Theory and Applications of Computational Chemistry: The First Forty Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1167-1189.
41. P. Piecuch, S.A. Kucharski, K. Kowalski and M. Musial, Comput. Phys. Commun. 149, 71 (2002).
42. C. Roothaan, Rev. Mod. Phys. 32, 179 (1960).
43. N.C. Handy, J.A. Pople, M. Head-Gordon, K. Raghavachari and G.W. Trucks, Chem. Phys. Lett. 164, 185 (1989).
44. M. Wloch, M.D. Lodriguito, P. Piecuch and J.R. Gour, Mol. Phys. 104, 2149 (2006).
45. T.H. Dunning Jr, J. Chem. Phys. 90, 1007 (1989).
46. J. Olsen, P. Jørgensen, H. Koch, A. Balková and R.J. Bartlett, J. Chem. Phys. 104, 8007 (1996).
47. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
48. T.H. Dunning Jr, J. Chem. Phys. 53, 2823 (1970).
49. A.I. Krylov, J. Chem. Phys. 113, 6052 (2000).
50. A.I. Krylov, C.D. Sherrill, E.F.C. Byrd and M. Head- Gordon, J. Chem. Phys. 109, 10669 (1998).
51. C.W. Bauschlicher Jr, S. Langhoff, P.R. Taylor, N.C. Handy and P.J. Knowles, J. Chem. Phys. 85, 1469 (1986).
52. C.W. Bauschlicher Jr and P.R. Taylor, J. Chem. Phys. 86, 5600 (1987).
53. C.W. Bauschlicher Jr and P.R. Taylor, J. Chem. Phys. 85, 6510 (1986).
54. G.D. Purvis III and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
55. G.E. Scuseria and H.F. Schaefer III, Chem. Phys. Lett. 142, 354 (1987).
56. C.D. Sherrill, A.I. Krylov, E.F.C. Byrd and M. Head- Gordon, J. Chem. Phys. 109, 4171 (1998).
57. L.Z. Stolarczyk and H.J. Monkhorst, Int. J. Quantum Chem. 26, 267 (1984).
58. K. Raghavachari, J.A. Pople, E. Replogle, M. Head- Gordon and N.C. Handy, Chem. Phys. Lett. 167, 115 (1990).
59. T.V. Voorhis and M. Head-Gordon, Chem. Phys. Lett. 330, 585 (2000).
60. S.R. Gwaltney, E.F.C. Byrd, T.V. Voorhis and M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002).
61. E.F.C. Byrd, T.V. Voorhis and M. Head-Gordon, J. Phys. Chem. B 106, 8070 (2002).
62. J.S. Arponen, Ann. Phys. (N.Y.) 151, 311 (1983).
63. P.G. Szalay, M. Nooijen and R.J. Bartlett, J. Chem. Phys. 103, 281 (1995).
64. P.-D. Fan and P. Piecuch, Adv. Quantum Chem. 51, 1 (2006).
65. P. Piecuch, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
66. P. Piecuch, S.A. Kucharski and V. Š pirko, J. Chem. Phys. 111, 6679 (1999).