Non-iterative corrections to extended coupled-cluster energies employing the generalized method of moments of coupled-cluster equations

Molecular Physics

Volumn 103, Issue 15-16, 2005, Pages 2191-2213

  Fan, Peng Dong ^a   Kowalski, Karol ^a   Piecuch, Piotr ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

Bond breaking; Coupled cluster theory; Extended coupled cluster method; Method of moments of coupled cluster equations; Non iterative coupled cluster approaches

Indexed keywords

CHEMICAL BONDS; NUMERICAL METHODS; POTENTIAL ENERGY; STANDARDS;

SINGLE-REFRENCE ECCSD THEORY; TRIPLE BOND BREAKING;

ITERATIVE METHODS;

EID: 27844548709     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500131595     Document Type: Article

References (95)

1. F. Coester. Nucl. Phys., 7, 421 (1958).
2. F. Coester, H. Kümmel. Nucl. Phys., 17, 477 (1960).
3. J. Čížek. J. chem. Phys., 45, 4256 (1966).
4. J. Čízek. Adv. Chem. Phys., 14, 35 (1969).
5. J. Čížek, J. Paldus. Int. J. quantum Chem., 5, 359 (1971).
6. J. Paldus. Methods in Computational Molecular Physics, Vol. 293, NATO Advanced Study Institute, Series B: Physics, S. Wilson, G.H.F. Diercksen (Eds), p. 99 Plenum, New York (1992).
7. R.J. Bartlett. Modern Electronic Structure Theory, Part I, D.R. Yarkony (Ed.), p. 1047, World Scientific, Singapore (1995).
8. J. Paldus, X. Li. Adv. Chem. Phys., 110, 1 (1999).
9. T.D. Crawford, H.F. Schaefer III. Rev. comp. Chem., 14, 33 (2000).
10. J. Gauss. The Encyclopedia of Computational Chemistry, Vol. 1, P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III (Eds), p. 615, Wiley, Chichester (1998).
11. P. Piecuch, K. Kowalski, I.S.O. Pimienta, M.J. McGuire. Int. Rev. phys. Chem., 21, 527 (2002).
12. K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon. Chem. Phys. Lett., 157, 479 (1989).
13. M. Urban, J. Noga, S.J. Cole, R.J. Bartlett. J. chem. Phys., 83, 4041 (1985).
14. G.D. Purvis III, R.J. Bartlett. J. chem. Phys., 76, 1910 (1982).
15. S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 108, 9221 (1998).
16. W.D. Laidig, P. Saxe, R.J. Bartlett. J. chem. Phys., 86, 887 (1987).
17. K.B. Ghose, P. Piecuch, L. Adamowicz. J. chem. Phys., 103, 9331 (1995).
18. P. Piecuch, V. Špírko, A.E. Kondo, J. Paldus. J. chem. Phys., 104, 4699 (1996).
19. P. Piecuch, S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 110, 6103 (1999).
20. P. Piecuch, S.A. Kucharski, V. Špírko. J. chem. Phys., 111, 6679 (1999).
21. P. Piecuch, K. Kowalski. Computational Chemistry: Reviews of Current Trends, Vol. 5, J. Leszczyński (Ed.), p. 1, World Scientific, Singapore (2000).
22. K. Kowalski, P. Piecuch. J. chem. Phys., 113, 18 (2000).
23. K. Kowalski, P. Piecuch. J. chem. Phys., 113, 5644 (2000).
24. K. Kowalski, P. Piecuch. Chem. Phys. Lett., 344, 165 (2001).
25. P. Piecuch, S.A. Kucharski, K. Kowalski. Chem. Phys. Lett., 344, 176 (2001).
26. P. Piecuch, S.A. Kucharski, V. Špírko, K. Kowalski. J. chem. Phys., 115, 5796 (2001).
27. P. Piecuch, K. Kowalski, I.S.O. Pimienta, S.A. Kucharski. Low-Lying Potential Energy Surfaces, Vol. 828, ACS Symposium Series, M.R. Hoffmann, K.G. Dyall (Eds), p. 31, American Chemican Society, Washington, D.C. (2002).
28. P. Piecuch, S.A. Kucharski, K. Kowalski, M. Musiał. Comp. Phys. Commun., 149, 71 (2002).
29. P. Piecuch, K. Kowalski, I.S.O. Pimienta. Int. J. mol. Sci., 3, 475 (2002).
30. M.J. McGuire, K. Kowalski, P. Piecuch. J. chem. Phys., 117, 3617 (2002).
31. P. Piecuch, K. Kowalski, P.-D. Fan, I.S.O. Pimienta. Advanced Topics in Theoretical Chemical Physics, Vol. 12, Progress in Theoretical Chemistry and Physics, J. Maruani, R. Lefebvre, E. Brändas (Eds), p. 119, Kluwer, Dordrecht (2003).
32. I.S.O. Pimienta, K. Kowalski, P. Piecuch. J. chem. Phys., 119, 2951 (2003).
33. P. Piecuch, K. Kowalski, I.S.O. Pimienta, P.-D. Fan, M. Lodriguito, M.J. McGuire, S.A. Kucharski, T. Kuś, M. Musiał. Theor. Chem. Acc., 112, 349 (2004).
34. M.J. McGuire, P. Piecuch, K. Kowalski, S.A. Kucharski, M. Musiał. J. phys. Chem. A., 108, 8878 (2004).
35. P. Piecuch, I.S.O. Pimienta, P.-D. Fan, K. Kowalski. Recent Progress in Electron Correlation Methodology, ACS Symposium Series, A.K. Wilson, K.A. Peterson (Eds), in press, American Chemican Society, Washington, D.C. (2005).
36. J. Noga, R.J. Bartlett. J. chem. Phys., 86, 7041 (1987).
37. J. Noga, R.J. Bartlett. J. chem. Phys. 89, 3401 (Erratum) (1988).
38. G.E. Scuseria, H.F. Schaefer III. Chem. Phys. Lett., 152, 382 (1988).
39. P. Piecuch, K. Kowalski. Int. J. mol. Sci., 3, 676 (2002).
40. K. Kowalski, P. Piecuch. J. chem. Phys., 115, 2966 (2001).
41. K. Kowalski, P. Piecuch. J. chem. Phys., 116, 7411 (2002).
42. K. Kowalski, P. Piecuch. J. chem. Phys., 120, 1715 (2004).
43. K. Kowalski, P. Piecuch. J. mol. Struct.: THEOCHEM, 547, 191 (2001).
44. I. Özkan, A. Kinal, M. Balci. J. phys. Chem. A, 108, 507 (2004).
45. R.L. DeKock, M.J. McGuire, P. Piecuch, W.D. Allen, H.F. Schaefer III, K. Kowalski, S.A. Kucharski, M. Musial, A.R. Bonner, S.A. Spronk, D.B. Lawson, S.L. Laursen. J. phys. Chem., 108, 2893 (2004).
46. J.S. Arponen. Ann. Phys., 151, 311 (1983).
47. J.S. Arponen, R.F. Bishop, E. Pajanne. Phys. Rev. A, 36, 2519 (1987).
48. J.S. Arponen, R.F. Bishop, E. Pajanne. Condensed Matter Theory, 2, 357 (1987).
49. R.F. Bishop, J.S. Arponen, E. Pajanne. Aspects of Many-Body Effects in Molecules and Extended Systems, Vol. 50, Lecture Notes in Chemistry, D. Mukherjee (Ed.), p. 79, Springer, Berlin (1989).
50. R.F. Bishop, J.S. Arponen. Int. J. quantum Chem. Symp., 24, 197 (1990).
51. J.S. Arponen, R.F. Bishop. Ann. Phys., 207, 171 (1991).
52. R.F. Bishop, N.I. Robinson, J.S. Arponen, Condensed Matter Theory, 5 37 (1990).
53. R.F. Bishop. Theor. Chim. Acta, 80, 95 (1991).
54. J.S. Arponen. Phys. Rev. A, 55, 2686 (1997).
55. J.S. Arponen, R.F. Bishop, E. Pajanne. Phys. Rev. A, 36, 2539 (1987).
56. P. Piecuch, R.J. Bartlett. Adv. quantum Chem., 34, 295 (1999).
57. T. Van Voorhis, M. Head-Gordon. Chem. Phys. Lett., 330, 585 (2000).
58. M. Head-Gordon, T. Van Voorhis, S.R. Gwaltney, E.F.C. Byrd. Low-Lying Potential Energy Surfaces, Vol. 828, ACS Symposium Series, M.R. Hoffmann, K.G. Dyall (Eds), p. 93, American Chemican Society, Washington, D.C. (2002).
59. S.R. Gwaltney, E.F.C. Byrd, T. Van Voorhis, M. Head-Gordon. Chem. Phys. Lett., 353, 359 (2002).
60. K. Kowalski, P. Piecuch, Molec. Phys., 102, 2425 (2004).
61. S.A. Kucharski, R.J. Bartlett. Theor. Chim. Acta, 80, 387 (1991).
62. S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 97, 4282 (1992).
63. N. Oliphant, L. Adamowicz. J. chem. Phys., 95, 6645 (1991).
64. P. Piecuch, L. Adamowicz. J. chem. Phys., 100, 5792 (1994).
65. M. Musiał, S.A. Kucharski, R.J. Bartlett. J. chem. Phys., 116, 4382 (2002).
66. K. Jankowski, J. Paldus, P. Piecuch. Theor. Chim. Acta, 80, 223 (1991).
67. L.V. Kantorovich, V.I. Krylov. Approximate Methods of Higher Analysis, p. 150, Interscience, New York (1958).
68. L. Meissner, R.J. Bartlett. J. chem. Phys., 115, 50 (2001).
69. X. Li, J. Paldus. J. chem. Phys., 115, 5759 (2001).
70. X. Li, J. Paldus. J. chem. Phys., 115, 5774 (2001).
71. X. Li, J. Paldus. J. chem. Phys., 117, 1941 (2002).
72. W.J. Hehre, R.F. Stewart, J.A. Pople. J. chem. Phys., 51, 2657 (1969).
73. T.H. Dunning. J. chem. Phys., 53, 2823 (1970).
74. T. Van Voorhis, M. Head-Gordon. J. chem. Phys., 113, 8873 (2000).
75. E.F.C. Byrd, T. Van Voorhis, M. Head-Gordon. J. phys. Chem. B, 106, 8070 (2002).
76. R.J. Bartlett, J. Noga. Chem. Phys. Lett., 150, 29 (1988).
77. R.J. Bartlett, S.A. Kucharski, J. Noga, J.D. Watts, G.W. Trucks. Many-Body Methods in Quantum Chemistry, Vol. 52, Lecture Notes in Chemistry, U. Kaldor (Ed.), p. 124, Springer, Berlin (1989).
78. R.J. Bartlett, J.D. Watts, S.A. Kucharski, J. Noga. Chem. Phys. Lett., 165, 513 (1990).
79. S.A. Kucharski, R.J. Bartlett. Adv. quantum Chem., 18, 281 (1986).
80. K. Raghavachari, J.A. Pople, E.S. Replogle, M. Head-Gordon. J. phys. Chem., 94, 5579 (1990).
81. S. Pal. Theor. chim. Acta, 66, 151 (1984).
82. S. Pal. Phys. Rev. A, 33, 2240 (1986).
83. S. Pal. Phys. Rev. A, 34, 2682 (1986).
84. K.B. Ghose, S. Pal. Phys. Rev. A, 36, 1539 (1987).
85. N. Vaval, K.B. Ghose, S. Pal. J. chem. Phys., 101, 4914 (1994).
86. N. Vaval, S. Pal. Phys. Rev. A, 54, 250 (1996).
87. A.B. Kumar, N. Vaval, S. Pal. Chem. Phys. Lett., 295, 189 (1998).
88. N. Vaval, A.B. Kumar, S. Pal. Int. J. mol. Sci., 2, 89 (2001).
89. N. Vaval. Chem. Phys. Lett., 318, 168 (2000).
90. E.A. Salter, G.W. Trucks, R.J. Bartlett. J. chem. Phys., 90, 1752 (1989).
91. E.A. Salter, R.J. Bartlett. J. chem. Phys., 90, 1767 (1989).
92. J. Gauss, J.F. Stanton, R.J. Bartlett. J. chem. Phys., 95, 2623 (1991).
93. J. Gauss, J.F. Stanton, R.J. Bartlett. J. chem. Phys., 95, 2639 (1991).
94. J. Gauss, J.F. Stanton. Phys. Chem. chem. Phys., 2, 2047 (2000).
95. J. Gauss, J.F. Stanton. J. chem. Phys., 116, 1773 (2002).