The coupled-cluster revolution

Molecular Physics

Volumn 108, Issue 21-23, 2010, Pages 2905-2920

  Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

analytic gradients; coupled cluster theory; excited states; multireference CC; properties

Indexed keywords

ANALYTIC GRADIENTS; ANALYTICAL GRADIENTS; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; ESSENTIAL COMPONENT; HIGHER ORDER; MULTI REFERENCE; NEW THEORY; PROPERTIES;

EXCITED STATES; NUMERICAL METHODS;

QUANTUM THEORY;

EID: 78649551287     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2010.531773     Document Type: Conference Paper

References (110)

1. R.J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007).
2. J. Ĉ iẑek, J. Chem. Phys. 45, 4256 (1966).
3. J. Paldus, J. Čižek and I. Shavitt, Phys. Rev. A 5, 50 (1972).
4. J. Paldus, in Theory and Applications of Computational Chemistry, The First Forty Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim and G.E. Scuseria (Elsevier, Amsterdam, 2005), pp. 115-140.
5. R.J. Bartlett, in Theory and Applications of Computational Chemistry, The First Forty Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim and G.E. Scuseria (Elsevier, Amsterdam, 2005), pp. 1191-1216.
6. R.J. Bartlett and G.D. Purvis III, Int. J. Quantum Chem. 14, 561 (1978).
7. I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics: Many-Body Perturbation Theoryand Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009).
8. R.J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
9. I. Lindgren and J. Morrison, Atomic Many-Body Theory, 2nd ed. (Springer, Berlin, 1986).
10. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 291 (1989).
11. X. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004).
12. M. Hanrath, J. Chem. Phys. 123, 84102 (2005)
13. Chem. Phys. Lett. 420, 426 (2006).
14. S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 95, 8227 (1991).
15. A. Balkova, S.A. Kucharski and R.J. Bartlett, Chem. Phys. Lett. 182, 511 (1991).
16. U.S. Mahapatra, B. Datta and D. Mukherjee, Mol. Phys. 94, 157 (1998)
17. J. Chem. Phys. 110, 6171 (1999).
18. I. Hubač, J. Pittner and P. Ča rsky, J. Chem. Phys. 112, 8779 (2000)
19. J. Pittner, P. Čarsky, and I. Hubač, Int. J. Quantum Chem. 90, 1031 (2002).
20. F.A. Evangelista, W.D. Allen and H.F. Schaefer III, J. Chem. Phys. 125, 154113 (2006).
21. J.A. Pople, R. Krishnan, H.B. Schlegel and J.S. Binkley, Int. J. Quantum Chem. Symp. 14, 545 (1978).
22. G.D. Purvis and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
23. Y.S. Lee, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 81, 5906 (1984).
24. M. Urban, J. Noga, S.J. Cole and R.J. Bartlett, J. Chem. Phys. 83, 4041 (1985).
25. K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
26. R.J. Bartlett, J.D. Watts, S.A. Kucharski and J. Noga, Chem. Phys. Lett. 165, 513 (1990)
27. Erratum: Chem. Phys. Lett. 167, 609 (1990).
28. J.D. Watts, J. Gauss and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
29. L. Adamowicz, W.D. Laidig and R.J. Bartlett, Int. J. Quantum Chem. Symp. 18, 245 (1984).
30. R.J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, edited by P. Jorgensen and J. Simons (Reidel, Dordrecht, 1986) Dordrecht, 1986), pp. 35-61.
31. E.A. Salter, G.W. Trucks and R.J. Bartlett, J. Chem. Phys. 90, 1752 (1989).
32. P.G. Szalay, M. Nooijen and R.J. Bartlett, J. Chem. Phys. 103, 281 (1994).
33. G.E. Scuseria, A.C. Sheiner, T.J. Lee, J.E. Rice and H.F. Schaefer, III, J. Chem. Phys. 86, 2881 (1987).
34. J. Gauss, J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 95, 2623 (1991)
35. J. Chem. Phys. 95, 2639 (1991)
36. J.D. Watts, J. Gauss, and R.J. Bartlett, Chem. Phys. Lett. 200, 1 (1992);
37. J.D. Watts, J. Gauss, and R.J. Bartlett, J. Chem. Phys. 98, 8718 (1993).
38. E.A. Salter and R.J. Bartlett, J. Chem. Phys. 90, 1767 (1989).
39. J. Gauss and J.F. Stanton, J. Chem. Phys. 116, 4773 (2002).
40. M. Kallay and J. Gauss, J. Chem. Phys. 120, 6841 (2004).
41. J.A. Pople, M. Head-Gordon and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
42. S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 108, 5243 (1998).
43. A. Taube and R.J. Bartlett, J. Chem. Phys. 128, 044110 (2008).
44. M. Musial and R.J. Bartlett, J. Chem. Phys 133, 04102 (2010).
45. A. Taube and R.J. Bartlett, J. Chem. Phys. 128, 044111 (2008).
46. J. Noga and R.J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
47. J.D. Watts and R.J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
48. S.A. Kucharski and R.J. Bartlett, Chem. Phys. Lett. 158, 550 (1989).
49. S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 97, 4282 (1992).
50. S. Hirata, I. Grabowski, M. Tobita and R.J. Bartlett, Chem. Phys. Lett. 345, 475 (2001).
51. A. Taube and R.J. Bartlett, Int. J. Quantum Chem. 106, 3393 (2006).
52. J. Šimunek and J. Noga, presented at the Proceedings of International Conference of Computers and Computations in Materials Science and Engineering, Rhodes, Greece, 2009.
53. J. Noga and M. Urban, Theor. Chim. Acta 73, 291(1988).
54. E.A. Salter, H. Sekino and R.J. Bartlett, J. Chem. Phys. 87, 502 (1987).
55. G.W. Trucks, E.A. Salter, C. Sosa and R.J. Bartlett, Chem. Phys. Lett. 147, 359 (1988).
56. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 110, 2800 (1999).
57. T. Korona and B. Jeziorski, J. Chem. Phys. 125, 184109 (2006).
58. M. Nooijen and R.J. Bartlett, J. Chem. Phys. 107, 6812 (1997).
59. J.F. Stanton and J. Gauss, J. Chem. Phys. 111, 8755 (1999).
60. M. Musial, S.A. Kucharski and R.J. Bartlett, J. Chem. Phys. 118, 1128 (2003).
61. G.D. Purvis, H. Sekino and R.J. Bartlett, Collect. Czech Chem. Commun. 53, 2202 (1988).
62. J.F. Stanton, J. Chem. Phys. 101, 371 (1994).
63. J-P. Malrieu, Ph. Durand and J-P. Daudey, J. Phys. B 18, 809 (1985).
64. L. Meissner, J. Chem. Phys. 108, 9227 (1998).
65. P. Piecuch and R.J. Bartlett, Adv. Quantum Chem. 34, 295 (1999).
66. P. Piecuch, S. Kucharski and R.J. Bartlett, J. Chem. Phys. 110, 6103 (1999).
67. M. Musial and R.J. Bartlett, Charge-Transfer Separability and Size-Extensivity in the Equation-of- Motion Coupled Cluster Method: EOM-CCx, accepted for publication.
68. M. Nooijen, K.R. Shamasundar and D. Mukherjee, Mol. Phys. 103, 2277 (2005).
69. L. Meissner and R.J. Bartlett, J. Chem. Phys. 94, 6670 (1991).
70. H. Koch, R. Kobayashi, A. Sanchez de Mera s and P. Jorgensen, J. Chem. Phys. 100, 4393 (1994).
71. L. Meissner and R.J. Bartlett, J. Chem. Phys. 102, 7490 (1995).
72. M. Musial and R.J. Bartlett, J. Chem. Phys. 129, 044101 (2008).
73. S.R. Gwaltney, R.J. Bartlett and M. Nooijen, J. Chem. Phys. 111, 58 (1999).
74. M. Nooijen and V. Lotrich, J. Chem. Phys. 113, 494 (2000).
75. R.J. Bartlett, Chem. Phys. Lett. 484, 1 (2009).
76. A. Beste and R.J. Bartlett, J. Chem. Phys. 120, 8395 (2004).
77. J. Gauss and J.F. Stanton, J. Chem. Phys. 102, 251 (1995)
78. J.F. Stanton and J. Gauss, J. Chem. Phys. 103, 8931 (1995).
79. P. Szalay, Mol. Phys. 410, 305 (1997).
80. A.I. Krylov, Ann. Rev. Phys. Chem. 59, 433 (2008).
81. T. Kus and R.J. Bartlett, J. Chem. Phys. 121, 104301 (2008).
82. A. Balkova and R.J. Bartlett, J. Chem. Phys. 99, 7907 (1993).
83. P.G. Szalay and R.J. Bartlett, J. Chem. Phys. 101, 4936 (1994).
84. I. Lindgren, Phys. Scripta 32, 291 (1985).
85. M. Musial and R.J. Bartlett, J. Chem. Phys. 121, 1670 (2004).
86. B. Jeziorski and H. Monkhorst, Phys. Rev. A 24, 1668 (1981).
87. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003).
88. A. Balkova and R.J. Bartlett, J. Chem. Phys. 101, 8972 (1994).
89. D. Lyakh, V. Lotrich and R.J. Bartlett, submitted for publication.
90. I thank Ajith Perera for doing this calculation.
91. J.D. Watts and R.J. Bartlett, Chem. Phys. Lett. 233, 81 (1995)
92. Chem. Phys. Lett. 258, 581 (1996).
93. J.D. Watts, S.R. Gwaltney and R.J. Bartlett, J. Chem. Phys. 105, 16 (1996).
94. X. Li and J. Paldus, J. Chem. Phys., 131, 114103 (2009).
95. O. Demel, K.R. Shamasundar, L. Kong and M. Nooijen, J. Phys. Chem. A 112, 11895 (2008).
96. H. Lischka, R. Shepard, F.B. Brown and I. Shavitt, Int. J. Quantum Chem. S15, 91 (1981).
97. W.D. Laidig, P. Saxe and R.J. Bartlett, J. Chem. Phys. 86, 887 (1987).
98. R. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988).
99. P.G. Szalay and R.J. Bartlett, Chem. Phys. 214, 481 (1993)
100. P.G. Szalay and R.J. Bartlett, J. Chem. Phys. 103, 3600-3612 (1995).
101. R. Shepard, I. Shavitt, R.M. Pitzer, D.C. Comeau, M. Pepper, H. Lischka, P.G. Szalay, R. Ahlrichs, F.B. Brown and J. Zhao, Int. J. Quantum Chem. S22, 149 (1988); COLUMBUS program.
102. H.J. Monkhorst, Int. J. Quantum Chem. Symp 11, 421 (1977).
103. H. Sekino and R.J. Bartlett, Chem. Phys. Lett. 225, 486 (1994).
104. R. Kobayashi, H. Koch and P. Jorgensen, Chem. Phys. Lett. 219, 30 (1994).
105. H. Sekino and R.J. Bartlett, Adv. Quantum Chem. 35, 149 (1999).
106. S.A. Perera, M. Nooijen and R.J. Bartlett, J. Chem. Phys. 104, 3290 (1996).
107. P.B. Rozyczko, S.A. Perera, M. Nooijen and R.J. Bartlett, J. Chem. Phys. 107, 6736 (1997).
108. T.D. Crawford and H. Sekino, Prog. Theor. Chem. Phys. 19, 225 (2009).
109. O. Christiansen, H. Koch and P. Jorgensen, J. Chem. Phys. 68, 1 (1998).
110. J.F. Stanton and R.J. Bartlett, J. Chem. Phys. 99, 5178 (1993).