Multireference coupled-cluster Ansatz

Molecular Physics

Volumn 108, Issue 21-23, 2010, Pages 3043-3054

  Jeziorski, Bogumil ^a  

^a UNIVERSITY OF WARSAW   (Poland)

Author keywords

coupled cluster theory; multireference cluster Ansatz

Indexed keywords

COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; ELECTRONIC STRUCTURE THEORY; HISTORICAL PERSPECTIVE; MULTI REFERENCE; WAVE OPERATORS;

CLUSTER ANALYSIS; ELECTRONIC STRUCTURE; QUANTUM THEORY;

NUMERICAL METHODS;

EID: 78649624619     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.524169     Document Type: Conference Paper

References (161)

1. F. Coester, Nucl. Phys. 7, 421 (1958).
2. F. Coester and H. Kü mmel, Nucl. Phys. 17, 477 (1960).
3. J. Čížek, J. Chem. Phys. 45, 4256 (1966).
4. J. Čížek and J. Paldus, Int. J. Quantum Chem. 9, 105 (1971).
5. J. Paldus, J. Čížek and I. Shavitt, Phys. Rev. A 5, 50 (1972).
6. R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978).
7. J.A. Pople, R. Krishnan, H.B. Schlegel and J.S. Binkley, Int. J. Quantum Chem. 14, 545 (1978).
8. H. Kü mmel, Theor. Chim. Acta 80, 81 (1991).
9. J. Čížek, Theor. Chim. Acta 80, 91 (1991).
10. J. Paldus, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005), p. 115.
11. R.J. Bartlett, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005), p. 1191.
12. F.E. Harris, Int. J. Quantum Chem. Symp. 11, 403 (1977).
13. H.J. Monkhorst, Int. J. Quantum Chem. Symp. 11, 421 (1977).
14. F.E. Harris, B. Jeziorski and H.J. Monkhorst, Phys. Rev. A 23, 1632 (1981).
15. H.J. Monkhorst, B. Jeziorski and F.E. Harris, Phys. Rev. A 23, 1639 (1981).
16. A. Banerjee and J. Simons, Int. J. Quantum Chem. 19, 207 (1981).
17. B. Jeziorski, H.J. Monkhorst, K. Szalewicz and J.G. Zabolitzky, J. Chem. Phys. 81, 368 (1984).
18. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991).
19. P. Piecuch, N. Oliphant and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993).
20. L.Z. Stolarczyk, Chem. Phys. Lett. 217, 1 (1994).
21. J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13 (1994).
22. P. Piecuch and L. Adamowicz, J. Chem. Phys. 102, 898 (1995).
23. P. Piecuch, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
24. X. Li and J. Paldus, J. Chem. Phys. 124, 174101 (2006).
25. X. Li and J. Paldus, J. Chem. Phys. 129, 054104 (2008).
26. V.V. Ivanov, D.I. Lyakh and L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009).
27. R. Offermann, W. Ey and H. Kü mmel, Nucl. Phys. A 273, 349 (1976).
28. R. Offermann, Nucl. Phys. A 273, 368 (1976).
29. D. Mukherjee, R.K. Moitra and A. Mukhopadhyay, Mol. Phys. 33, 955 (1977).
30. I. Lindgren, Int. J. Quantum Chem. Symp. 12, 33 (1978).
31. D. Mukherjee, R.K. Moitra and A. Mukhopadhyay, Pramana 4, 247 (1975).
32. D. Mukherjee, R.K. Moitra and A. Mukhopadhyay, Mol. Phys. 30, 1861 (1975).
33. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982).
34. W. Kutzelnigg and S. Koch, J. Chem. Phys. 79, 4315 (1983).
35. W. Kutzelnigg, J. Chem. Phys. 80, 822 (1984).
36. L.Z. Stolarczyk and H.J. Monkhorst, Phys. Rev. A 32, 725 (1985).
37. L.Z. Stolarczyk and H.J. Monkhorst, Phys. Rev. A 32, 743 (1985).
38. B. Jeziorski and J. Paldus, J. Chem. Phys. 90, 2714 (1989).
39. D. Sinha, S.K. Mukhopadhyay, R. Chaudhuri and D. Mukherjee, Chem. Phys. Lett. 154, 544 (1989).
40. L. Meissner and R.J. Bartlett, J. Chem. Phys. 94, 6670 (1991).
41. D. Mukhopadhyay, S.K. Mukhopadhyay, R. Chaudhuri and D. Mukherjee, Theor. Chim. Acta 80, 441 (1991).
42. L. Meissner, J. Chem. Phys. 108, 9227 (1998).
43. M. Nooijen and J.G. Snijders, Int. J. Quantum Chem. 48, 15 (1992).
44. J.F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994).
45. M. Musial, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 118, 1128 (2003).
46. M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102, 3629 (1995).
47. M. Nooijen and R.J. Bartlett, J. Chem. Phys. 102, 6735 (1995).
48. M. Musial and R.J. Bartlett, J. Chem. Phys. 119, 1901 (2003).
49. H. Sekino and R.J. Bartlett, Int. J. Quantum Chem. Symp. 18, 255 (1984).
50. J. Geertsen, M. Rittby and R.J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
51. J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
52. M. Musial and R.J. Bartlett, J. Chem. Phys. 129, 134105 (2008).
53. M. Musial and R.J. Bartlett, J. Chem. Phys. 129, 044101 (2008).
54. R. Ahlrichs, Theor. Chim. Acta 41, 7 (1976).
55. B. Jeziorski and W. Kolos, in Molecular Interactions, edited by H. Ratajczak and W. Orville-Thomas (Wiley, New York, 1982), Vol. 3, p. 1.
56. D. Klein, Int. J. Quantum Chem. 32, 377 (1987).
57. T. Korona, B. Jeziorski, R. Moszynśki and G.H.F. Diercksen, Theor. Chem. Acc. 101, 282 (1999).
58. B. Jeziorski and H.J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
59. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
60. P. Piecuch and K. Kowalski, Int. J. Mol. Sci. 3, 676 (2002).
61. J. Paldus, J. Pittner and P. Čá rsky, in Recent Progress in Coupled-Cluster Methods: Theory and Applications, edited by P. Čá rsky, J. Paldus, and J. Pittner (Springer, Berlin, 2010), p. 455.
62. J. Paldus and X. Li, J. Chem. Phys. 118, 6769 (2003).
63. S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 95, 8227 (1991).
64. S.A. Kucharski and R.J. Bartlett, Int. J. Quantum Chem. Symp. 26, 107 (1992).
65. A. Balková , S.A. Kucharski, L. Meissner and R.J. Bartlett, Theor. Chim. Acta 80, 335 (1991).
66. A. Balková , S.A. Kucharski and R.J. Bartlett, Chem. Phys. Lett. 182, 511 (1991).
67. A. Balková , S.A. Kucharski, L. Meissner and R.J. Bartlett, J. Chem. Phys. 95, 4311 (1991).
68. A. Balková and R.J. Bartlett, Chem. Phys. Lett. 193, 364 (1992).
69. S.A. Kucharski, A. Balková , P. Szalay and R.J. Bartlett, J. Chem. Phys. 97, 4289 (1992).
70. S. Berkovic and U. Kaldor, Chem. Phys. Lett. 199, 42 (1992).
71. S. Berkovic and U. Kaldor, J. Chem. Phys. 98, 3090 (1993).
72. A. Balková and R.J. Bartlett, J. Chem. Phys. 101, 8972 (1994).
73. A. Balková and R.J. Bartlett, J. Chem. Phys. 102, 7116 (1995).
74. J. Paldus and B. Jeziorski, Theor. Chim. Acta 73, 81 (1988).
75. B. Jeziorski, J. Paldus and P. Jankowski, Int. J. Quantum Chem. 56, 129 (1995).
76. L. Meissner, K. Jankowski and J. Wasilewski, Int. J. Quantum Chem. 34, 535 (1988).
77. B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988).
78. J. Paldus, L. Pylypow and B. Jeziorski, in Lecture Notes in Chemistry, edited by U. Kaldor (Springer, New York, 1989), Vol. 52, p. 151.
79. J. Paldus, P. Piecuch, B. Jeziorski and L. Pylypow, in Recent Progress in Many-Body Theories, edited by T.L. Ainsworth, C.E. Campbell, B.E. Clements, and E. Krotschek (Plenum Press, New York, 1992), Vol. 3, p. 287.
80. J. Paldus, P. Piecuch, L. Pylypow and B. Jeziorski, Phys. Rev. A 47, 2738 (1993).
81. P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994).
82. X. Li, J. Paldus and P. Piecuch, Chem. Phys. Lett. 224, 267 (1994).
83. P. Piecuch, X. Li and J. Paldus, Chem. Phys. Lett. 230, 377 (1994).
84. X. Li and J. Paldus, J. Chem. Phys. 101, 8812 (1994).
85. P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1994).
86. K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000).
87. K. Kowalski and P. Piecuch, Int. J. Quantum Chem. 80, 757 (2000).
88. P. Piecuch, R. Tobola and J. Paldus, Chem. Phys. Lett. 210, 243 (1993).
89. G. Hose and U. Kaldor, J. Phys. B 12, 3827 (1979).
90. L. Meissner, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 91, 6187 (1989).
91. L. Meissner and R.J. Bartlett, J. Chem. Phys. 91, 561 (1990).
92. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003).
93. X. Li and J. Paldus, J. Chem. Phys. 119, 5346 (2003).
94. X. Li and J. Paldus, Int. J. Quantum Chem. 99, 914 (2004).
95. X. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004).
96. X. Li and J. Paldus, Mol. Phys. 104, 661 (2006).
97. X. Li and J. Paldus, J. Chem. Phys. 124, 034112 (2006).
98. X. Li and J. Paldus, Mol. Phys. 104, 2047 (2006).
99. X. Li and J. Paldus, J. Chem. Phys. 131, 114103 (2009).
100. X. Li and J. Paldus, J. Phys. Chem. A 114, 8591 (2010).
101. X. Li and J. Paldus, Int. J. Quantum Chem. 110, 2734 (2010).
102. I. Hubač, in New Methods in Quantum Theory, edited by A. Tsipis, V.S. Popov, D.R. Herschbach, and J.S. Avery (Kluwer, Dordrecht, 1996), p. 183.
103. Maš́ ik J.and I. Hubač, Adv. Quantum Chem. 31, 75 (1999).
104. J. Pittner, P. Nachtigall, P. Čá rsky Maš́ ik and I. Hubač, J. Chem. Phys. 110, 10275 (1999).
105. I. Hubač, J. Pittner and P. Čá rsky, J. Chem. Phys. 112, 8779 (2000).
106. J. Pittner, J. Chem. Phys. 118, 10876 (2003).
107. U.S. Mahapatra, B. Datta, B. Bandyopadhyay and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998).
108. U.S. Mahapatra, B. Datta and D. Mukherjee, Mol. Phys. 94, 157 (1998).
109. U.S. Mahapatra, B. Datta and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999).
110. U.S. Mahapatra, B. Datta and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999).
111. D. Pahari, S. Chattopadhyay, S. Das and D. Mukherjee, Chem. Phys. Lett. 381, 223 (2003).
112. M. Hanrath, J. Chem. Phys. 123, 84102 (2005).
113. M. Hanrath, Chem. Phys. Lett. 420, 426 (2006).
114. O. Demel, J. Pittner, P. Čá rsky and I. Hubač, J. Phys. Chem. A 108, 3125 (2004).
115. I. S.K. Kerkines, P. Čá rsky and A. Mavridis, J. Phys. Chem. A 109, 10148 (2005).
116. J. Brabec and J. Pittner, J. Phys. Chem. A 110, 11765 (2006).
117. L. Veis, P. Čá rsky, J. Pittner and J. Michl, J. Phys. Chem. A 108, 3125 (2004).
118. J. Pittner and P. Piecuch, Mol. Phys. 107, 1209 (2009).
119. J. Pittner and O. Demel, J. Chem. Phys. 122, 181101 (2005).
120. O. Demel and J. Pittner, J. Chem. Phys. 124, 144112 (2006).
121. O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008).
122. J. Pittner and J. Šmydke, J. Chem. Phys. 127, 114103 (2007).
123. F.A. Evangelista, W.D. Allen and H.F. Schaefer III, J. Chem. Phys. 127, 024102 (2007).
124. S. Chattopadhyay, P. Ghosh and U.S. Mahapatra, J. Phys. B 37, 495 (2004).
125. F.A. Evangelista, W.D. Allen and H.F. Schaefer III, J. Chem. Phys. 125, 154113 (2006).
126. F.A. Evangelista, A.C. Simmonett, W.D. Allen, H.F. Schaefer III and J. Gauss, J. Chem. Phys. 128, 124104 (2008).
127. K. Bhaskaran-Nair, O. Demel and J. Pittner, J. Chem. Phys. 129, 184105 (2008).
128. F.A. Evangelista, A.C. Simmonett, H.F. Schaefer III, D. Mukherjee and W. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2008).
129. E. Prochnov, F.A. Evangelista, H.F. Schaefer III, W.D. Allen and J. Gauss, J. Chem. Phys. 131, 064109 (2009).
130. B. K. Carpenter, J. Pittner and L. Veis, J. Phys. Chem. A 113, 10557 (2009).
131. F.A. Evangelista, E. Prochnov, J. Gauss and H.F. Schaefer III, J. Chem. Phys. 132, 074107 (2010).
132. M. Kallay and P.R. Surjan, J. Chem. Phys. 115, 2945 (2001).
133. M. Kallay, P.G. Szalay and P.R. Surjan, J. Chem. Phys. 117, 980 (2001).
134. S. Das, D. Mukherjee and M. Kallay, J. Chem. Phys. 132, 074103 (2010).
135. K. Bhaskaran-Nair, O. Demel and J. Pittner, J. Chem. Phys. 132, 154105 (2010).
136. M. Hanrath, Theor. Chim. Acta 121, 187 (2008).
137. M. Hanrath, Chem. Phys. 356, 31 (2009).
138. A. Engels-Putzka and M. Hanrath, J. Mol. Struct. (THEOCHEM) 902, 59 (2009).
139. M. Hanrath, J. Chem. Phys. 128, 154118 (2008).
140. M. Hanrath, Mol. Phys. 106, 1949 (2008).
141. A. Engels-Putzka and M. Hanrath, Mol. Phys. 107, 143 (2009).
142. M. Hanrath and A. Engels-Putzka, Theor. Chim. Acta 122, 197 (2009).
143. L. Kong, Int. J. Quantum Chem. 109, 441 (2009).
144. M. Hanrath and A. Engels-Putzka, J. Chem. Phys. 133, 064108 (2010).
145. P.G. Szalay, Int. J. Quantum Chem. 55, 151 (1994).
146. P.G. Szalay and R.J. Bartlett, J. Chem. Phys. 101, 4936 (1995).
147. K.R. Shamasundar and S. Pal, J. Chem. Phys. 114, 1981 (2001).
148. K.R. Shamasundar and S. Pal, J. Chem. Phys. 115, 1979 (2001).
149. X. Li and J. Paldus, Chem. Phys. Lett. 496, 183 (2010).
150. X. Li and J. Paldus, J. Chem. Phys. 133, [doi: 10.1063/ 1.3.494538] (2010).
151. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 334, 89 (2001).
152. S. Das, S. Pathak, R. Maitra and D. Mukherjee, in Recent Progress in Coupled-Cluster Methods: Theory and Applications, edited by P. Čá rsky, J. Paldus, and J. Pittner (Springer, Berlin, 2010), p. 57.
153. E. Eliav, A. Borschevsky, K.R. Shamasundar, S. Pal and U. Kaldor, Int. J. Quantum Chem. 109, 2909 (2009).
154. L. Kong, Int. J. Quantum Chem. 110, 2603 (2010).
155. F.A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010).
156. K. Kowalski and P. Piecuch, J. Mol. Struct. (THEOCHEM) 547, 191 (2001).
157. K. Kowalski and P. Piecuch, Mol. Phys. 102, 2425 (2004).
158. P. Piecuch and K. Kowalski, in Computational Chemistry: Reviews of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 2000), p. 1.
159. X. Li and J. Paldus, J. Chem. Phys. 119, 5334 (2003).
160. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999).
161. X. Li and J. Paldus, J. Chem. Phys. 113, 9966 (2000).