Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches

International Journal of Quantum Chemistry

Volumn 106, Issue 14, 2006, Pages 2854-2874

  Gour, Jeffrey R ^a   Piecuch, Piotr ^a   WŁoch, Marta ^a  

^a MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

Active space coupled cluster approaches; Coupled cluster theory; Electronic attached and ionized states; Equation of a morion coupled cluster method; Radicals

Indexed keywords

ADIABATIC EXCITATION ENERGIES; EQUATION OF MOTION COUPLED CLUSTER (EOMCC) METHODS; NUCLEAR GEOMETRIES; RADICAL SYSTEMS;

ELECTRIC EXCITATION; ELECTRON ENERGY LEVELS; EQUATIONS OF MOTION; FREE RADICALS; POTENTIAL ENERGY;

QUANTUM THEORY;

EID: 33750897352     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21112     Document Type: Conference Paper

References (117)

1. Coester, F. Nucl Phys 1958, 7, 421.
2. Counter, F.; Kümmel, H. Nucl Phys 1960, 17, 477.
3. Čížek, J. J Chem Phys 1966, 45, 4256.
4. Čížek, J. Adv Chem Phys 1969, 14, 35.
5. Čížek, J.; Paldus, J. Int J Quantum Chem 1971, 5, 359.
6. Geertsen, J.; Rittby, M.; Bartlett, R. J. Chem Phys Lett 1989, 164, 57.
7. Comeau, D. C.; Bartlett, R. J., Chem Phys Lett 1993, 207, 414.
8. Stanton, J. F.; Bartlett, R. J. J Chem Phys 1993, 98, 7029.
9. Piecuch, P.; Bartlett, R, J, Adv Quantum Chem 1999, 34, 295.
10. Monkhorst, H. Int J Quantum Chem Symp 1977, 11, 421.
11. Dalgaard, E.; Monkhorst, H. Phys Rev A 1983, 28, 1217.
12. Takahashi, M.; Paldus, J. J Chem Phys 1986, 85, 1486.
13. Koch, H.; Jørgensen, P. J Chem Phys 1990, 93, 3333.
14. Koch, H.; Jensen, H.J.Aa.; Jørgensen, P.; Helgaker, T. J. Chem Phys 1990, 93, 3345.
15. Kowalski, K.; Piecuch, P. J Chem Phys 2001, 115, 643.
16. Kowalskl, K.; Piecuch, P. Chem Phys Lett 2001, 347, 237.
17. Włoch, M.; Musiał, M.; Kucharski, S. A. Ann Pol Chem Soc 2001, 1, 255.
18. Kucharski, S. A.;Włoch, M.; Musiał, M.; Bartlett, R. J. J Chem Phys 2001, 115, 8263.
19. Hirata, S. J Chem Phys 2004, 121, 51.
20. Koch, H.;Christiansen, O.; Jørgensen,P.;Olsen, J. Chem Phys Lett 1995, 244, 75.
21. Christiansen, O.; Koch, H.; Jørgensen, P. J Chem Phys 1995, 103, 7429.
22. Christiansen, O.; Koch, H.; Jørgensen, P. J Chem Phys 1996, 105, 1451.
23. Christiansen, O.; Koch, H.; Jørgensen, P.; Olsen, J. Chem Phys Lett 1996, 256, 185.
24. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; McGuire, M. J. Int Rev Phys Chem 2002, 21, 527.
25. Kowalski, K.; Piecuch, P. J Chem Phys 2004, 120, 1715.
26. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Fan, P.-D.; Lodriguito, M.; McGuire, M. J.; Kucharski, S. A.; Kuś, T.; Musiał, M. Theor Chem Acc 2004, 112, 349.
27. Smith, C. E.; King, R. A.; Crawford, T. D. J Chem Phys 2005, 122, 054110.
28. Włoch, M.; Gour, J, R.; Kowalski, K.; Piecuch, P. J Chem Phys 2005, 122, 214107.
29. Lindgren, I.; Mukherjee, D. Phys Rep 1987, 151, 93.
30. Mukherjee, D.; Pal, S. Adv Quantum Chem 1989, 20, 291.
31. Jeziorski, B.; Monkhorst, H. J. Phys Rev A1981, 24, 1668.
32. Paldus, J, In Methods in Computational Molecular Physics; Vol 293, NATO Advanced Study Institute, Series B: Physics; Wilson, S.; Diercksen, G. H. F., Eds.; Plenum: New York, 1992; p99.
33. Paldus, J.; Li, X. Adv Chem Phys 1999, 110, 1.
34. Piecuch, P.; Kowalski, K. Int J Mol Sci 2002, 3, 676.
35. Shamasundar, K. R.; Pal, S. J Chem Phys 2001, 114, 1981; 2001, 115, 1979 (erratum).
36. Kowalski, K.; Piecuch, P. Phys Rev A 2000, 61, 052506.
37. Piecuch, P.; Landman, J. I. Parallel Comp 2000, 26, 913.
38. Kowalski, K.; Piecuch, P. Chem Phys Lett 2001, 334, 89.
39. Kowalski, K.; Piecuch, P. J Mol Struct (Theochem) 2001, 547, 191.
40. Kowalski, K.; Piecuch, P. Mol Phys 2004, 102, 2425.
41. Li, X.; Paldus, J. J Chem Phys 2003, 119, 5320.
42. Li, X.; Paldus, J. J Chem Phys 2003, 119, 5334.
43. Li, X.; Paldus, J. J Chem Phys 2003, 119, 5346.
44. Li, X.; Paldus, J. J Chem Phys 2004, 120, 5890.
45. Musiał, M.; Bartlett, R. J. J Chem Phys 2004, 121, 1670.
46. Musiał, M.; Meissner, L.; Kucharski, S. A.; Bartlett, R. J. J Chem Phys 2005, 122, 224110.
47. Hanrath, M. J Chem Phys 2005, 123, 084102.
48. Paldus, J.; Piecuch, P.; Pylypow, L.; Jeziorski, B. Phys Rev A 1993, 47, 2738.
49. Piecuch, P.; Tobota, R.; Paldus, J. Chem Phys Lett 1993, 210, 243.
50. Piecuch, P.; Paldus, J. Phys Rev A 1994, 49, 3479.
51. Jankowski, K.; Paldus, J.; Grabowski, I.; Kowalski, K. J Chem Phys 1992, 97, 7600; 1994, 101, 1759 (erratum).
52. Jankowski, K.; Paldus, J.; Grabowski, I.; Kowalski, K. J Chem Phys 1994, 101, 3085.
53. Oliphant, N.; Adamowicz, L. J Chem Phys 1991, 94, 1229.
54. Oliphant, N.; Adamowicz, L. J Chem Phys 1992, 96, 3739.
55. Oliphant, N.; Adamowicz, L. Int Rev Phys Chem 1993, 12, 339.
56. Piecuch, P.; Oliphant, N.; Adamowicz, L. J Chem Phys 1993, 99, 1875.
57. Piecuch, P.; Adamowicz, L. J Chem Phys 1994, 100, 5792.
58. Piecuch, P.; Adamowicz, L. Chem Phys Lett 1994, 221, 121.
59. Piecuch, P.; Adamowicz, L. J Chem Phys 1995, 102, 898.
60. Ghose, K. B.; Piecuch, P.; Adamowicz, L. J Chem Phys 1995, 103, 9331.
61. Ghose, K. B.; Adamowicz, L. J Chem Phys 1995, 103, 9324.
62. Alexandrov, V.; Piecuch, P.; Adamowicz, L. J Chem Phys 1995, 102, 3301.
63. Ghose, K. B.; Piecuch, P.; Pal, S.; Adamowicz, L. J Chem Phys 1996, 104, 6582.
64. Adamowicz, L.; Piecuch, P.; Ghose, K. B. Mol Phys 1998, 94, 225.
65. Piecuch, P.; Kucharski, S. A.; Bartlett, R. J. J Chem Phys 1999, 110, 6103.
66. Piecuch, P.; Kucharski, S. A.; Špirko, V. J Chem Phys 1999, 111, 6679.
67. Kowalski, K.; Piecuch, P. Chem Phys Lett 2001, 344, 165.
68. Kowalski, K.; Piecuch, P. J Chem Phys 2000, 113, 8490.
69. Kállay, M.; Gauss, J. J Chem Phys 2004, 121, 9257.
70. Adamowicz, L.; Malrieu, J.-P.; Ivanov, V. V. J Chem Phys 2000, 112, 10075.
71. Ivanov, V. V.; Adamowicz, L. J Chem Phys 2000, 112, 9258.
72. Lyakh, D. I.; Ivanov, V. V.; Adamowicz, L. J Chem Phys 2005, 122, 024108.
73. Olsen, J. J Chem Phys 2000, 113, 7140.
74. Krogh, J. W.; Olsen, J. Chem Phys Lett 2001, 344, 578.
75. Kállay, M.; Szalay, P. G.; Surján, P. G. J Chem Phys 2002, 117, 980.
76. Kowalski, K.; Hirata, S.; Włoch, M.; Piecuch, P.; Windus, T. L. J Chem Phys 2005, 123, 074319.
77. Piecuch, P.; Hirata, S.; Kowalski, K.; Fan, P.-D.; Windus, T. L. Int J Quantum Chem 2006, 106, 79.
78. Gour, J. R.; Piecuch, P.; Włoch, M. J Chem Phys 2005, 123, 134113.
79. Nooijen, M.; Bartlett, R. J. J Chem Phys 1995, 102, 3629.
80. Nooijen, M.; Bartlett, R. J. J Chem Phys 1995, 102, 6735.
81. Musiał, M.; Bartlett, R. J. J Chem Phys 2003, 119, 1901.
82. Bartlett, R. J.; Stanton, J. F. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1994; Vol 5; p 65.
83. Nooijen, M.; Snijders, J. G. Int J Quantum Chem Symp 1992, 26, 55.
84. Nooijen, M.; Snijders, J. G. Int J Quantum Chem 1993, 48, 15.
85. Stanton, J. F.; Gauss, J. J Chem Phys 1994, 101, 8938.
86. Musiał, M.; Kucharski, S. A.; Bartlett, R. J. J Chem Phys 2003, 118, 1128.
87. Musiał, M.; Bartlett, R. J. Chem Phys Lett 2004, 384, 210.
88. Bomble, Y. J.; Saeh, J. C.; Stanton, J. F.; Szalay, P. G.; Kállay, M.; Gauss, J. J Chem Phys 2005, 122, 154107.
89. Nakatsuji, H.; Hirao, K. Chem Phys Lett 1977, 47, 569.
90. Nakatsuji, H.; Hirao, K. J Chem Phys 1978, 68, 2053, 4279.
91. Nakatsuji, H. Chem Phys Lett 1978, 59, 362.
92. Nakatsuji, H. Chem Phys Lett 1979, 67, 329, 334.
93. Nakatsuji, H. In Computational Chemistry: Reviews of Current Trends; Leszczyński, J., Ed., World Scientific: Singapore, 1997; Vol 2; p 62.
94. Nakatsuji, H. Bull Chem Soc Jpn 2005, 78, 1705; and references therein.
95. Nakatsuji, H. Chem Phys Lett 1991, 177, 331.
96. Nakatsuji, H.; Ehara, M. J Chem Phys 1993, 98, 7179.
97. Meissner, L. J Chem Phys 1998, 108, 9227.
98. Hirata, S.; Nooijen, M.; Bartlett, R. J. Chem Phys Lett 2000, 328, 459.
99. Nooijen, M.; Bartlett, R. J. J Chem Phys 1997, 106, 6441, 6812.
100. Wladyslawski, M.; Nooijen, M. In Low-Lying Potential Energy Surfaces; Vol 828; ACS Symposium Series; Hoffmann, M. R.; Dyall, K. G. Eds., American Chemical Society: Washington, DC, 2002; p 65.
101. Nooijen, M. Int J Mol Sci 2002, 3, 656.
102. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J Comput Chem 1993, 14, 1347.
103. Kucharski, S. A.; Bartlett, R. J. Theor Chim Acta 1991, 80, 387.
104. Hirao, K.; Nakatsuji, H. J Comput Phys 1982, 45, 246.
105. Davidson, E. R. J Comput Phys 1975, 17, 87.
106. Dunning, T. H. Jr. J Chem Phys 1989, 90, 1007.
107. Kendall, R. A.; Dunning, T. H. Jr.; Harrison, R. J. J Chem Phys 1992, 96, 6769.
108. Zachwieja, M. J Mol Spectrosc 1995, 170, 285.
109. Nelis, T.; Brown, J. M.; Evenson, K. M. J Chem Phys 1990, 92, 4067.
110. Kepa, R.; Para, A.; Rytel, M.; Zachwieja, M. J Mol Spectrosc 1996, 178, 189.
111. Huber, K. F.; Herzberg, G. Molecular Spectra and Molecular Structure: Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
112. Kasdan, A.; Herbst, E.; Lineberger, W. C. Chem Phys Lett 1975, 31, 78.
113. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
114. Hariharan, P. C.; Pople, J, A. Theor Chim Acta 1973, 28, 213.
115. Huber, K. P.; Herzberg, G. Constants of Diatomic Molecules; data prepared by Gallagher, J. W.; Johnson, R. D. III. In NIST Chemistry WebBook: NIST Standard Reference Database No. 69; Linstrom, P. J.; Mallard, W. G. Eds. National Institute of Standards and Technology: Gaithersburg, MD 20899, June 2005 (http://webbook.nist.sov).
116. Kalemos, A.; Mavridis, A.; Metropoulos, A. J Chem Phys 1999, 111, 9536.
117. Nemukhin, A. V.; Grigorenko, B. I. Chem Phys Lett 1997, 276, 171, and references therein.