The X ∑g+1, B Δg1, and B′ ∑g+1 states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks

Journal of Chemical Physics

Volumn 122, Issue 12, 2005, Pages

  Sherrill, C David ^a,b   Piecuch, Piotr ^b  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND-BREAKING REACTIONS; ELECTRONIC NEAR DEGENERACIES; MULTIREFERENCE METHODS; SCHRÖDINGER EQUATIONS;

ADDITION REACTIONS; APPROXIMATION THEORY; CHEMICAL BONDS; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; FUNCTIONS; GROUND STATE; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; REACTION KINETICS;

CARBON;

EID: 17544377133     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1867379     Document Type: Article

References (125)

1. G. Herzberg, Spectra of Diatomic Molecules, Molecular Spectra and Molecular Structure Vol. 1 (Krieger, Malabar, FL, 1991).
2. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
3. M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 121, 9211 (2004).
4. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987).
5. J. Čížek, J. Chem. Phys. 45, 4256 (1966).
6. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
7. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer III, J. Chem. Phys. 86, 2881 (1987).
8. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988).
9. T. J. Lee and J. E. Rice, Chem. Phys. Lett. 150, 406 (1988).
10. P. Piecuch and J. Paldus, Int. J. Quantum Chem. 36, 429 (1989).
11. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
12. P. Piecuch and J. Paldus, Theor. Chim. Acta 78, 65 (1990).
13. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
14. K. B. Ghose, P. Piecuch, and L. Adamowicz, J. Chem. Phys. 103, 9331 (1995).
15. P. Piecuch, V. Špirko, A. E. Kondo, and J. Paldus, J. Chem. Phys. 104, 4699 (1996).
16. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
17. P. Piecuch, S. A. Kucharski, and V. Špirko, J. Chem. Phys. 111, 6679 (1999).
18. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczyński, (World Scientific, Singapore, 2000), Vol. 5, pp. 1-104.
19. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000).
20. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 5644 (2000).
21. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001).
22. P. Piecuch, S. A. Kucharski, and K. Kowalski, Chem. Phys. Lett. 344, 176 (2001).
23. P. Piecuch, S. A. Kucharski, V. Špirko, and K. Kowalski, J. Chem. Phys. 115, 5796 (2001).
24. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and S. A. Kucharski, in Low-Lying Potential Energy Surfaces, ACS Symposium Series Vol. 828, edited by, M. R. Hoffmann, and, K. G. Dyall, (American Chemical Society, Washington, D. C., 2002), pp. 31-64.
25. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002).
26. M. J. McGuire, K. Kowalski, and P. Piecuch, J. Chem. Phys. 117, 3617 (2002).
27. P. Piecuch, K. Kowalski, P.-D. Fan, and I. S. O. Pimienta, in Advanced Topics in Theoretical Chemical Physics, Progress in Theoretical Chemistry and Physics, Vol. 12, edited by, J. Maruani, R. Lefebvre, and, E. Brändas, (Kluwer, Dordrecht, 2003), pp. 119-206.
28. P. Piecuch, K. Kowalski, I. S. O. Pimienta, Theor. Chem. Acc. 112, 349 (2004).
29. M. J. McGuire, P. Piecuch, K. Kowalski, S. A. Kucharski, and M. Musiał, J. Phys. Chem. A 108, 8878 (2004).
30. A. Dutta and C. D. Sherrill, J. Chem. Phys. 118, 1610 (2003).
31. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.452353 86, 7041 (1987); J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401(E) (1988).
32. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.452353 86, 7041 (1987); J. Noga and R. J. Bartlett, J. Chem. Phys. 89, 3401(E) (1988).
33. G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988).
34. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 9221 (1998).
35. H. Monkhorst, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 421 (1977).
36. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 18, 255 (1984).
37. E. Daalgard and H. Monkhorst, Phys. Rev. A 28, 1217 (1983).
38. M. Takahashi and J. Paldus, J. Chem. Phys. 85, 1486 (1986).
39. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
40. H. Koch, H. J. Aa. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990).
41. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
42. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
43. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
44. P. Piecuch and R. J. Bartlett, Adv. Quantum Chem. 34, 295 (1999).
45. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995).
46. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 258, 581 (1996).
47. H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1995).
48. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
49. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 1451 (1996).
50. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996).
51. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 101, 3073 (1994).
52. H. Larsen, J. Olsen, P. Jørgensen, and O. Christiansen, J. Chem. Phys. 0021-9606 10.1063/1.1311294 113, 6677 (2000); H. Larsen, J. Olsen, P. Jørgensen, and O. Christiansen, J. Chem. Phys. 114, 10985(E) (2001).
53. H. Larsen, J. Olsen, P. Jørgensen, and O. Christiansen, J. Chem. Phys. 0021-9606 10.1063/1.1311294 113, 6677 (2000); H. Larsen, J. Olsen, P. Jørgensen, and O. Christiansen, J. Chem. Phys. 114, 10985(E) (2001).
54. K. Hald, P. Jørgensen, J. Olsen, and M. Jaszuński, J. Chem. Phys. 115, 671 (2001).
55. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 8490 (2000).
56. K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 643 (2001).
57. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 347, 237 (2001).
58. K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 2966 (2001).
59. K. Kowalski and P. Piecuch, J. Chem. Phys. 116, 7411 (2002).
60. K. Kowalski and P. Piecuch, J. Chem. Phys. 120, 1715 (2004).
61. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000).
62. S. A. Kucharski, M. Włoch, M. Musiał, and R. J. Bartlett, J. Chem. Phys. 115, 8263 (2001).
63. S. Hirata, J. Chem. Phys. 121, 51 (2004).
64. J. D. Watts and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 27, 51 (1993).
65. F. Jensen, Chem. Phys. Lett. 169, 519 (1990).
66. P. G. Szalay, J. Vazquez, C. Simmons, and J. F. Stanton, J. Chem. Phys. 121, 7624 (2004).
67. M. L. Abrams and C. D. Sherrill, J. Phys. Chem. A 107, 5611 (2003).
68. J. S. Sears and C. D. Sherrill, Mol. Phys. (in press).
69. B. O. Roos, P. Linse, P. E. M. Siegbahn, and M. R. A. Blomberg, Chem. Phys. 66, 197 (1982).
70. K. Andersson, P.-Å. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Woliński, J. Phys. Chem. 94, 5483 (1990).
71. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
72. K. Andersson and B. O. Roos, in Modern Electronic Structure Theory, Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), pp. 55-109.
73. K. Woliński, H. L. Sellers, and P. Pulay, Chem. Phys. Lett. 140, 225 (1987).
74. K. Woliński and P. Pulay, J. Chem. Phys. 90, 3647 (1989).
75. K. Woliński, Theor. Chim. Acta 82, 459 (1992).
76. K. Hirao, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 517 (1992).
77. K. Hirao, Chem. Phys. Lett. 190, 374 (1992).
78. K. Hirao, Chem. Phys. Lett. 196, 397 (1992).
79. P. M. Kozłowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994).
80. P. M. Kozłowski and E. R. Davidson, Chem. Phys. Lett. 222, 615 (1994).
81. H. Nakano, J. Chem. Phys. 99, 7983 (1993).
82. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998).
83. I. Özkan, A. Kinal, and M. Balci, J. Phys. Chem. A 108, 507 (2004).
84. M. J. McGuire and P. Piecuch, J. Am. Chem. Soc. 127, 2608 (2005).
85. A. Kinal and P. Piecuch (unpublished).
86. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001).
87. A. I. Krylov and C. D. Sherrill, J. Chem. Phys. 116, 3194 (2002).
88. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002).
89. Y. H. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003).
90. J. S. Sears, C. D. Sherrill, and A. I. Krylov, J. Chem. Phys. 118, 9084 (2003).
91. M. Tobita, S. A. Perera, M. Musial, R. J. Bartlett, M. Nooijen, and J. S. Lee, J. Chem. Phys. 119, 10713 (2003).
92. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998).
93. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000).
94. S. R. Gwaltney, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 3548 (2000).
95. S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001).
96. S. Hirata, P.-D. Fan, A. A. Auer, M. Nooijen, and P. Piecuch, J. Chem. Phys. 121, 12197 (2004).
97. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997).
98. X. Li and J. Paldus, J. Chem. Phys. 108, 637 (1998).
99. X. Li and J. Paldus, Chem. Phys. Lett. 286, 145 (1998).
100. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991).
101. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993).
102. P. Piecuch and L. Adamowicz, J. Chem. Phys. 100, 5792 (1994).
103. L. Adamowicz, P. Piecuch, and K. B. Ghose, Mol. Phys. 94, 225 (1998).
104. C. W. Bauschlicher and S. R. Langhoff, J. Chem. Phys. 87, 2919 (1987).
105. M. L. Leininger, C. D. Sherrill, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 108, 6717 (1998).
106. M. L. Abrams and C. D. Sherrill, J. Chem. Phys. 118, 1604 (2003).
107. M. Boggio-Pasqua, A. I. Voronin, P. Halvick, and J.-C. Rayez, J. Mol. Struct.: THEOCHEM 531, 159 (2000).
108. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
109. K. K. Docken and J. Hinze, J. Chem. Phys. 57, 4928 (1972).
110. K. Ruedenberg, L. M. Cheung, and S. T. Elbert, Int. J. Quantum Chem. 16, 1069 (1979).
111. C. D. Sherrill and H. F. Schaefer, Adv. Quantum Chem. 34, 143 (1999).
112. T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. Comput. Chem. (submitted).
113. P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000).
114. H.-J. Werner, P. J. Knowles, M. Schütz, MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, Version 2002.6, see http://www.molpro.net
115. P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musiał, Comput. Phys. Commun. 149, 71 (2002).
116. K. Kowalski, M. Włoch, P. Piecuch, S. A. Kucharski, M. Musiał, and M. W. Schmidt (unpublished).
117. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
118. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 879 (1992).
119. P. E. M. Siegbahn, Int. J. Quantum Chem. 18, 1229 (1980).
120. P. Saxe, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 77, 5647 (1982).
121. R. S. Grev and H. F. Schaefer, J. Chem. Phys. 96, 6850 (1992).
122. C. D. Sherrill and H. F. Schaefer, J. Phys. Chem. 100, 6069 (1996).
123. B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andŕs, K. Pierloot, and M. Merchán, Adv. Chem. Phys. 93, 219 (1996).
124. J. F. Stanton, J. Chem. Phys. 115, 10382 (2001).
125. A. W. Jasper, S. Nangia, C. Zhu, D. G. Truhlar, M. J. McGuire, and P. Piecuch (unpublished)