Efficient formulation and computer implementation of the active-space electron-attached and ionized equation-of-motion coupled-cluster methods

Journal of Chemical Physics

Volumn 125, Issue 23, 2006, Pages

  Gour, Jeffrey R ^a   Piecuch, Piotr ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACE METHODS; CODE VECTORIZATION; ELECTRON ATTACHED (EA); EQUATION OF MOTION COUPLED CLUSTERS (EOMCC);

ALGORITHMS; ELECTRIC EXCITATION; ELECTRONS; OPTIMIZATION; VECTORS;

EQUATIONS OF MOTION;

EID: 33845734988     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2409289     Document Type: Article

References (123)

1. F. Coester, Nucl. Phys. 7, 421 (1958).
2. F. Coester and H. Kümmel, Nucl. Phys. 17, 477 (1960).
3. J. Čížek, J. Chem. Phys. 45, 4256 (1966).
4. J. Čížek, Adv. Chem. Phys. 14, 35 (1969).
5. J. Čížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971).
6. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
7. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993).
8. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
9. P. Piecuch and R. J. Bartlett, Adv. Quantum Chem. 34, 295 (1999).
10. H. Monkhorst, Int. J. Quantum Chem., Quantum Chem. Symp. 11, 421 (1977).
11. E. Dalgaard and H. Monkhorst, Phys. Rev. A 28, 1217 (1983).
12. M. Takahashi and J. Paldus, J. Chem. Phys. 85, 1486 (1986).
13. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
14. H. Koch, H. J. A. Jensen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 93, 3345 (1990).
15. H. Nakatsuji and K. Hirao, Chem. Phys. Lett. 47, 569 (1977).
16. H. Nakatsuji and K. Hirao, J. Chem. Phys. 68, 2053 (1978).
17. H. Nakatsuji and K. Hirao, J. Chem. Phys. 68, 4279 (1978).
18. H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978).
19. H. Nakatsuji, Chem. Phys. Lett. 67, 329 (1979).
20. H. Nakatsuji, Chem. Phys. Lett. 67, 334 (1979).
21. H. Nakatsuji, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczyński, (World Scientific, Singapore, 1997), Vol. 2, pp. 62-124, and references therein.
22. H. Nakatsuji, Bull. Chem. Soc. Jpn. 78, 1705 (2005), and references therein.
23. M. Ishida, K. Toyota, M. Ehara, M. J. Frisch, and H. Nakatsuji, J. Chem. Phys. 120, 2593 (2004).
24. Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, and H. Nakatsuji, J. Chem. Phys. (to be published).
25. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987).
26. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 291 (1989).
27. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
28. J. Paldus, in Methods in Computational Molecular Physics, NATO Advanced Study Institute, Series B: Physics, edited by, S. Wilson, and, G. H. F. Diercksen, (Plenum, New York, 1992), Vol. 293, pp. 99-194.
29. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
30. P. Piecuch and K. Kowalski, Int. J. Mol. Sci. 3, 676 (2002).
31. K. R. Shamasundar and S. Pal, J. Chem. Phys. 0021-9606 10.1063/1.1336565 114, 1981 (2001); K. R. Shamasundar and S. Pal, J. Chem. Phys. 115, 1979 (E) (2001).
32. K. R. Shamasundar and S. Pal, J. Chem. Phys. 0021-9606 10.1063/1.1336565 114, 1981 (2001); K. R. Shamasundar and S. Pal, J. Chem. Phys. 115, 1979 (E) (2001).
33. K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000).
34. P. Piecuch and J. I. Landman, Parallel Comput. 26, 913 (2000).
35. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 334, 89 (2001).
36. K. Kowalski and P. Piecuch, J. Mol. Struct.: THEOCHEM 547, 191 (2001).
37. K. Kowalski and P. Piecuch, Mol. Phys. 102, 2425 (2004).
38. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003).
39. X. Li and J. Paldus, J. Chem. Phys. 119, 5334 (2003).
40. X. Li and J. Paldus, J. Chem. Phys. 119, 5346 (2003).
41. X. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004).
42. M. Musia and R. J. Bartlett, J. Chem. Phys. 121, 1670 (2004).
43. M. Musia, L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 122, 224110 (2005).
44. M. Hanrath, J. Chem. Phys. 123, 084102 (2005).
45. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993).
46. P. Piecuch, R. Toboa, and J. Paldus, Chem. Phys. Lett. 210, 243 (1993).
47. P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1994).
48. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 0021-9606 10.1063/1.463480 97, 7600 (1992); K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 101, 1759 (E) (1994).
49. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 0021-9606 10.1063/1.463480 97, 7600 (1992); K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 101, 1759 (E) (1994).
50. K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 643 (2001).
51. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 347, 237 (2001).
52. S. A. Kucharski, M. Woch, M. Musia, and R. J. Bartlett, J. Chem. Phys. 115, 8263 (2001).
53. S. Hirata, J. Chem. Phys. 121, 51 (2004).
54. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 21, 527 (2002).
55. K. Kowalski and P. Piecuch, J. Chem. Phys. 120, 1715 (2004).
56. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P.-D. Fan, M. Lodriguito, M. J. McGuire, S. A. Kucharski, T. Kuś, and M. Musia, Theor. Chem. Acc. 112, 349 (2004).
57. H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1995).
58. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
59. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 105, 1451 (1996).
60. O. Christiansen, H. Koch, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996).
61. M. Woch, J. R. Gour, K. Kowalski, and P. Piecuch, J. Chem. Phys. 122, 214107 (2005).
62. P. Piecuch, M. Woch, M. Lodriguito, and J. R. Gour, in Progress in Theoretical Chemistry and Physics, edited by, J.-P. Julien, J. Maruani, D. Mayou, S. Wilson, and, G. Delgado-Barrio, (Springer, Berlin, 2006), Vol. 15, pp. 45-106.
63. C. E. Smith, R. A. King, and T. D. Crawford, J. Chem. Phys. 122, 054110 (2005).
64. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995).
65. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 6735 (1995).
66. M. Musia and R. J. Bartlett, J. Chem. Phys. 119, 1901 (2003).
67. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH, New York, 1994), Vol. 5, pp. 65-169.
68. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem., Quantum Chem. Symp. 26, 55 (1992).
69. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. 48, 15 (1993).
70. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
71. M. Musia, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 118, 1128 (2003).
72. M. Musia and R. J. Bartlett, Chem. Phys. Lett. 384, 210 (2004).
73. Y. J. Bomble, J. C. Saeh, J. F. Stanton, P. G. Szalay, M. Kállay, and J. Gauss, J. Chem. Phys. 122, 154107 (2005).
74. H. Nakatsuji and K. Hirao, Int. J. Quantum Chem. 20, 1301 (1981).
75. H. Nakatsuji, K. Ohta, and K. Hirao, J. Chem. Phys. 75, 2952 (1981).
76. H. Nakatsuji, K. Ohta, and T. Yonezawa, J. Phys. Chem. 87, 3068 (1983).
77. H. Nakatsuji, Chem. Phys. Lett. 177, 331 (1991).
78. H. Nakatsuji and M. Ehara, J. Chem. Phys. 98, 7179 (1993).
79. H. Nakatsuji, M. Ehara, and T. Momose, J. Chem. Phys. 100, 5821 (1994).
80. J. R. Gour, P. Piecuch, and M. Woch, J. Chem. Phys. 123, 134113 (2005).
81. J. R. Gour, P. Piecuch, and M. Woch, Int. J. Quantum Chem. 106, 2854 (2006).
82. M. Kamiya and S. Hirata, J. Chem. Phys. 125, 074111 (2006).
83. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991).
84. N. Oliphant and L. Adamowicz, J. Chem. Phys. 96, 3739 (1992).
85. N. Oliphant and L. Adamowicz, Int. Rev. Phys. Chem. 12, 339 (1993).
86. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993).
87. P. Piecuch and L. Adamowicz, J. Chem. Phys. 100, 5792 (1994).
88. P. Piecuch and L. Adamowicz, Chem. Phys. Lett. 221, 121 (1994).
89. P. Piecuch and L. Adamowicz, J. Chem. Phys. 102, 898 (1995).
90. K. B. Ghose, P. Piecuch, and L. Adamowicz, J. Chem. Phys. 103, 9331 (1995).
91. K. B. Ghose and L. Adamowicz, J. Chem. Phys. 103, 9324 (1995).
92. V. Alexandrov, P. Piecuch, and L. Adamowicz, J. Chem. Phys. 102, 3301 (1995).
93. K. B. Ghose, P. Piecuch, S. Pal, and L. Adamowicz, J. Chem. Phys. 104, 6582 (1996).
94. L. Adamowicz, P. Piecuch, and K. B. Ghose, Mol. Phys. 94, 225 (1998).
95. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
96. P. Piecuch, S. A. Kucharski, and V. Špirko, J. Chem. Phys. 111, 6679 (1999).
97. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 344, 165 (2001).
98. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 8490 (2000).
99. K. Kowalski, S. Hirata, M. Woch, P. Piecuch, and T. L. Windus, J. Chem. Phys. 123, 074319 (2005).
100. P. Piecuch, S. Hirata, K. Kowalski, P.-D. Fan, and T. L. Windus, Int. J. Quantum Chem. 106, 79 (2006).
101. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 107, 6812 (1997).
102. M. Wladyslawski and M. Nooijen, in Low-Lying Potential Energy Surfaces, ACS Symposium Series Vol. 828, edited by, M. R. Hoffmann, and, K. G. Dyall, (American Chemical Society, Washington, DC, 2002), pp. 65-92.
103. M. Nooijen, Int. J. Mol. Sci. 3, 656 (2002).
104. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 328, 459 (2000).
105. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, J. Comput. Chem. 14, 1347 (1993).
106. P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musia, Comput. Phys. Commun. 149, 71 (2002).
107. J. Gauss, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, Chichester, UK, 1998), Vol. 1, pp. 615-636.
108. K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246 (1982).
109. E. R. Davidson, J. Comput. Phys. 17, 87 (1975).
110. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
111. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
112. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 02/02/06, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352 and funded by the U. S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract No. DE-AC06-76RLO 1830. Contact K. Schuchardt for further information.
113. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
114. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
115. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, Version 2006.1, a package of ab initio programs.
116. M. Zachwieja, J. Mol. Spectrosc. 170, 285 (1995).
117. T. Nelis, J. M. Brown, and K. M. Evenson, J. Chem. Phys. 92, 4067 (1990).
118. R. Kepa, A. Para, M. Rytel, and M. Zachwieja, J. Mol. Spectrosc. 178, 189 (1996).
119. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979); Constants of Diatomic Molecules, data prepared by J. W. Gallagher and R. D. Johnson III, NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2005) (http://webbook.nist.gov).
120. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979); Constants of Diatomic Molecules, data prepared by J. W. Gallagher and R. D. Johnson III, NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg, MD, 2005) (http://webbook.nist.gov).
121. A. Kasdan, E. Herbst, and W. C. Lineberger, Chem. Phys. Lett. 31, 78 (1975).
122. T. H. Dunning, Jr., K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001).
123. A. Kalemos, A. Mavridis, and A. Metropoulos, J. Chem. Phys. 111, 9536 (1999).