Charge-transfer separability and size-extensivity in the equation-of-motion coupled cluster method: EOM-CCx

Journal of Chemical Physics

Volumn 134, Issue 3, 2011, Pages

  Musiał, Monika ^a   Bartlett, Rodney J ^b  

^a UNIVERSITY OF SILESIA   (Poland)

^b UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER METHODS; DONOR-ACCEPTORS; EXTENSIVITY; FOCK SPACES; H-MATRIX;

ALGEBRA; NUMERICAL METHODS;

CHARGE TRANSFER;

EID: 79551653776     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3511783     Document Type: Article

References (125)

1. J. Čízek, J. Chem. Phys. 45, 4256 (1966). 10.1063/1.1727484
2. J. Čízek, Adv. Chem. Phys. 10.1016/0041-0101(69)90046-4 14, 15 (1969).
3. J. Paldus, J. Čízek, and I. Shavitt, Phys. Rev. A 5, 50 (1972). 10.1103/PhysRevA.5.50
4. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem. 14, 561 (1978). 10.1002/qua.560140504
5. R. J. Bartlett and G. D. Purvis, Phys. Scr. 21, 225 (1980). 10.1088/0031-8949/21/3-4/007
6. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
7. R. J. Bartlett J. Phys. Chem. 93, 1697 (1989); 10.1021/j100342a008
8. R. J. Bartlett, in Modern Electronic Structure Theory, Part 2, edited by D. R. Yarkony (World Scientific Publishing, New York, 1995), p. 1047.
9. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (VCH Publishers, New York, 1994), Vol. 5, p. 65;
10. J. Paldus and X. Li, Adv. Chem. Phys. 10.1016/S1380-7323(99)80019-3 110, 1 (1999).
11. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987); 10.1063/1.452353
12. J. Noga and R. J. Bartlett, J. Chem. Phys. E 89, 3401 (1988).
13. S. A. Kucharski, R. J. Bartlett, J. Chem. Phys. 97, 4282 (1992). 10.1063/1.463930
14. M. Musial, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 116, 4382 (2002). 10.1063/1.1445744 (Pubitemid 34405134)
15. P. Piecuch, K. Kowalski, I. S. O. Pimienta, P.-D. Fan, M. Lodriquito, M. J. McGuire, S. A. Kucharski, T. Kuś, and M. Musial, Theor. Chem. Acc. 112, 349 (2004) and references therein. 10.1007/s00214-004-0567-2 (Pubitemid 40100841)
16. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007) and references therein. 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
17. D. J. Rowe, Rev. Mod. Phys. 40, 153 (1968). 10.1103/RevModPhys.40.153
18. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. Symp. 10.1002/qua.560260826 18, 225 (1984).
19. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989). 10.1016/0009-2614(89)85202-9
20. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993). 10.1063/1.464746
21. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993). 10.1016/0009-2614(93)89023-B
22. K. Emrich, Nucl. Phys. A 351, 379 (1981). 10.1016/0375-9474(81)90179-2
23. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 3629 (1995). 10.1063/1.468592
24. P. G. Szalay, Int. J. Quantum Chem. 55, 151 (1995). 10.1002/qua.560550210
25. P. G. Szalay, J. Mol. Struct. 10.1016/S0022-2860(97)89190-9 410, 305 (1997).
26. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995). 10.1016/0009-2614(94)01434-W
27. J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 258, 581 (1996). 10.1016/0009-2614(96)00708-7
28. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 101, 3073 (1994). 10.1063/1.467620
29. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994). 10.1063/1.468022
30. J. F. Stanton and J. Gauss, J. Chem. Phys. 103, 1064 (1995). 10.1063/1.469817
31. P. Piecuch and R. J. Bartlett, Adv. Quantum Chem. 34, 295 (1999). 10.1016/S0065-3276(08)60534-1
32. M. Musial, S. A. Kucharski, and R. J. Bartlett, Adv. Quantum Chem. 47, 209 (2004). 10.1016/S0065-3276(04)47012-9 (Pubitemid 39752279)
33. S. A. Kucharski, M. Wloch, M. Musial, and R. J. Bartlett, J. Chem. Phys. 115, 8263 (2001). 10.1063/1.1416173 (Pubitemid 33084365)
34. K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 643 (2001). 10.1063/1.1378323 (Pubitemid 32680597)
35. T. Korona and H. J. Werner, J. Chem. Phys. 118, 3006 (2003). 10.1063/1.1537718
36. A. I. Krylov, Annu. Rev. Phys. Chem. 59, 433 (2008). 10.1146/annurev. physchem.59.032607.093602 (Pubitemid 351703394)
37. Y. J. Bomble, K. W. Sattelmeyer, J. F. Stanton, and J. Gauss, J. Chem. Phys. 121, 5236 (2004). 10.1063/1.1780159
38. M. Musial and S. A. Kucharski, Struct. Chem. 15, 421 (2004). 10.1023/B:STUC.0000037898.56057.0a
39. M. Musial, Mol. Phys. 103, 2055 (2005). 10.1080/00268970500131546 (Pubitemid 41647940)
40. M. Musial, K. Kowalska, and R. J. Bartlett, J. Mol. Struct.: THEOCHEM 768, 103 (2006). 10.1016/j.theochem.2006.05.005
41. K. Szopa, M. Musial, and S. A. Kucharski, Int. J. Quantum Chem. 108, 2108 (2008). 10.1002/qua.21718
42. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 326, 255 (2000); 10.1016/S0009-2614(00)00772-7
43. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 328, 459 (2000). 10.1016/S0009-2614(00)00965-9
44. S. Hirata, J. Chem. Phys. 121, 51 (2004). 10.1063/1.1753556
45. M. Caricato, G. W. Trucks, M. J. Frisch, and K. B. Wiberg, J. Chem. Theor. Comput. 6, 370 (2010). 10.1021/ct9005129
46. M. Musial, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 118, 1128 (2003). 10.1063/1.1527013
47. M. Musial and R. J. Bartlett, Chem. Phys. Lett. 384, 210 (2004). 10.1016/j.cplett.2003.11.059
48. M. Musial, AIP Conf. Proc. 963, 98 (2007). 10.1063/1.2836260
49. M. Kamiya and S. Hirata, J. Chem. Phys. 125, 074111 (2006). 10.1063/1.2244570 (Pubitemid 44267412)
50. M. Musial and R. J. Bartlett, J. Chem. Phys. 119, 1901 (2003). 10.1063/1.1584657
51. M. Musial and R. J. Bartlett, J. Chem. Phys. 127, 024106 (2007). 10.1063/1.2747245 (Pubitemid 47114636)
52. M. Kamiya and S. Hirata, J. Chem. Phys. 126, 134112 (2007). 10.1063/1.2715575 (Pubitemid 46550231)
53. J. R. Gour and P. Piecuch, J. Chem. Phys. 115, 234107 (2006). 10.1063/1.2409289 (Pubitemid 46013636)
54. K. R. Glaesemann, N. Govind, S. Krishnamoorthy, and K. Kowalski, J. Phys. Chem. A 114, 8764 (2010). 10.1021/jp10176d
55. H. J. Monkhorst, Int. J. Quantum Chem. Symp. 11, 421 (1977). 10.1002/qua.560120850
56. O. Christiansen, H. Koch, and P. Jörgensen, J. Chem. Phys. 103, 7429 (1995). 10.1063/1.470315
57. H. Koch, H. J. A. Jensen, T. Helgaker, and P. Jörgensen, Mol. Phys. 93, 3345 (1990). 10.1063/1.458815
58. A. Kohn and C. Hattig, J. Chem. Phys. 119, 5021 (2003). 10.1063/1.1597635
59. M. Kallay and J. Gauss, J. Chem. Phys. 121, 9257 (2004). 10.1063/1.1805494 (Pubitemid 40001690)
60. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: Many-Body Perturbation Theory and Coupled Cluster Methods (Cambridge University Press, Cambridge, England, 2009).
61. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 107, 6812 (1997). 10.1063/1.474922
62. M. Tobita, S. A. Perera, M. Musial, R. J. Bartlett, M. Nooijen, and J. S. Lee, J. Chem. Phys. 119, 10713 (2003). 10.1063/1.1619952
63. R. J. Bartlett and M. Musial, J. Chem. Phys. 125, 204105 (2006). 10.1063/1.2387952 (Pubitemid 44847662)
64. M. Musial and R. J. Bartlett, J. Chem. Phys. 127, 024106 (2007). 10.1063/1.2747245 (Pubitemid 47114636)
65. J. Paldus, in Methods in Computational Molecular Physics, NATO, edited by, S. Wilson, and, G. H. F. Diercksen, (Plenum, New York, 1992), Vol. 293, pp. 99-194.
66. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
67. A. Balkova, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 80, 335 (1991). 10.1007/BF01117417
68. A. Balkova, S. A. Kucharski, L. Meissner, and R. J. Bartlett, J. Chem. Phys. 95, 4311 (1991). 10.1063/1.461754
69. J. Paldus, P. Piecuch, L. Pypylow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993). 10.1103/PhysRevA.47.2738
70. A. Masik and I. Hubac, Adv. Quantum Chem. 31, 75 (1999). 10.1016/S0065-3276(08)60184-7
71. J. Pittner, P. Nachtigall, P. Carsky, J. Masik, and I. Hubac, J. Chem. Phys. 110, 10275 (1999). 10.1063/1.478961
72. J. Pittner, J. Chem. Phys. 118, 10876 (2003). 10.1063/1.1574785
73. X. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004). 10.1063/1.1650327
74. I. Lindgren, Int. J. Quantum Chem. S12, 33 (1978).
75. I. Lindgren and J. Morrison, Atomic Many-Body Theory, Springer Series in Chemical Physics Vol. 13 (Springer, New York, 1982).
76. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989) and references therein;
77. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987).
78. B. Jeziorski and J. Paldus, J. Chem. Phys. 90, 2714 (1989). 10.1063/1.455919
79. D. Sinha, S. Mukhopadhyay, and D. Mukherjee, Chem. Phys. Lett. 129, 369 (1986); 10.1016/0009-2614(86)80361-X
80. S. Pal, M. Rittby, R. J. Bartlett, D. Sinha, and D. Mukherjee, Chem. Phys. Lett. 137, 273 (1987);
81. R. Chaudhuri, D. Mukhopadhyay, and D. Mukherjee, Chem. Phys. Lett. 162, 393 (1989).
82. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 97, 7600 (1992). 10.1063/1.463480
83. L. Meissner and R. J. Bartlett, J. Chem. Phys. 94, 6670 (1991). 10.1063/1.460295
84. L. Meissner and R. J. Bartlett, J. Chem. Phys. 102, 7490 (1995). 10.1063/1.469080
85. L. Meissner, J. Chem. Phys. 103, 8014 (1995). 10.1063/1.470168
86. L. Meissner, Chem. Phys. Lett. 255, 244 (1996). 10.1016/0009-2614(96) 00400-9
87. A. Haque and U. Kaldor, Chem. Phys. Lett. 120, 261 (1985); 10.1016/0009-2614(85)87054-8
88. U. Kaldor, Theor. Chim. Acta 10.1007/BF01119664 80, 427 (1991);
89. J. F. Stanton, R. J. Bartlett, and M. Rittby, J. Chem. Phys. 10.1063/1.463763 97, 5560 (1992);
90. D. E. Bernholdt and R. J. Bartlett, Adv. Quantum Chem. 10.1016/S0065-3276(08)60533-X 34, 271 (1999).
91. S. Chattopadhyay, A. Mitra, D. Jana, P. Ghosh, and D. Sinha, Chem. Phys. Lett. 361, 298 (2002). 10.1016/S0009-2614(02)00974-0
92. M. Musial and R. J. Bartlett, J. Chem. Phys. 121, 1670 (2004). 10.1063/1.1765096
93. D. Mukhopadhyay, S. Kukhopadhyay, R. Chaudhuri, and D. Mukherjee, Theor. Chim. Acta 80, 441 (1991). 10.1007/BF01119665
94. H. Koch and P. Jöergensen, J. Chem. Phys. 93, 3333 (1990). 10.1063/1.458814
95. J. F. Stanton, J. Chem. Phys. 101, 8928 (1994). 10.1063/1.468021
96. H. Koch, R. Kobayashi, A. S. de Meras, and P. Jöergensen, J. Chem. Phys. 100, 4393 (1994). 10.1063/1.466321
97. S. Salomonson, I. Lindgren, and A. M. Martensson, Phys. Scr. 21, 351 (1980). 10.1088/0031-8949/21/3-4/018
98. U. Kaldor, Phys. Rev. A 38, 6013 (1988). 10.1103/PhysRevA.38.6013
99. J.-P. Malrieu, Ph. Durand, and J.-P. Daudey, J. Phys. A 18, 809 (1985). 10.1088/0305-4470/18/5/014
100. S. Koch, Theor. Chim. Acta 81, 169 (1991). 10.1007/BF01126678
101. D. Mukhopadhyay, B. Datta, and D. Mukherjee, Chem. Phys. Lett. 197, 236 (1992). 10.1016/0009-2614(92)85761-X
102. L. Meissner, J. Chem. Phys. 108, 9227 (1998). 10.1063/1.476377
103. L. Meissner and M. Nooijen, J. Chem. Phys. 102, 9604 (1995). 10.1063/1.468777
104. L. Meissner and P. Malinowski, Phys. Rev. A 61, 062510 (2000). 10.1103/PhysRevA.61.062510
105. P. Malinowski, L. Meissner, and A. Nowaczyk, J. Chem. Phys. 116, 7362 (2002). 10.1063/1.1464817 (Pubitemid 34599051)
106. L. Meissner, P. Malinowski, and A. Nowaczyk, Chem. Phys. Lett. 381, 441 (2003). 10.1016/j.cplett.2003.09.132
107. L. Meissner, P. Malinowski, and J. Gryniaków, J. Phys. B 37, 2387 (2004). 10.1088/0953-4075/37/11/015
108. M. Musial, L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 122, 224110 (2005). 10.1063/1.1926278 (Pubitemid 40844861)
109. M. Musial and L. Meissner, Collect. Czech. Chem. Commun. 70, 811 (2005). 10.1135/cccc20050811 (Pubitemid 41215260)
110. M. Musial and R. J. Bartlett, Chem. Phys. Lett. 457, 267 (2008). 10.1016/j.cplett.2008.04.004
111. M. Musial and R. J. Bartlett, J. Chem. Phys. 129, 044101 (2008). 10.1063/1.2952521
112. M. Musial and R. J. Bartlett, J. Chem. Phys. 129, 134105 (2008). 10.1063/1.2982788
113. M. Musial and R. J. Bartlett, J. Chem. Phys. 129, 244111 (2008). 10.1063/1.3046453
114. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 106, 6441 (1997). 10.1063/1.474000
115. M. Musial, S. A. Kucharski, P. Zerzucha, T. Kuś, and R. J. Bartlett, J. Chem. Phys. 131, 194104 (2009). 10.1063/1.3265770
116. M. Nooijen and V. Lotrich, J. Chem. Phys. 113, 494 (2000). 10.1063/1.481828
117. E. R. Davidson, J. Comput. Phys. 17, 87 (1975). 10.1016/0021-9991(75) 90065-0
118. K. Hirao and H. Nakatsuji, J. Comput. Phys. 45, 246 (1982). 10.1016/0021-9991(82)90119-X
119. M. Musial, Chem. Phys. Lett. 470, 358 (2009). 10.1016/j.cplett.2009.01. 075
120. J. Noga, R. J. Bartlett, and M. Urban, Chem. Phys. Lett. 134, 126 (1987). 10.1016/0009-2614(87)87107-5
121. ACES II program is a product of the Quantum Theory Project, University of Florida Authors: J. F. Stanton, J. Gauss, J. D. Watts, M. Nooijen, N. Oliphant, S. A. Perera, P. G. Szalay, W. J. Lauderdale, S. A. Kucharski, S. R. Gwaltney, S. Beck, A. Balková, M. Musial, D. E. Bernholdt, K.-K. Baeck, H. Sekino, P. Rozyczko, C. Huber, R. J. Bartlett, Integral packages included are VMOL (J. Almlöf, P. Taylor); VPROPS (P. R. Taylor); A modified version of ABACUS integral derivative package (T. U. Helgaker, H. J. Aa. Jensen, J. Olsen, P. Jörgensen, P. R. Taylor).
122. T. H. Dunning and P. J. Hay, Methods of Electronic Structure Theory (Plenum, New York, 1977).
123. H. Koch, O. Christiansen, P. Jörgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1995). 10.1016/0009-2614(95)00914-P
124. O. Christiansen, H. Koch, P. Jörgensen, and J. Olsen, Chem. Phys. Lett. 256, 185 (1996). 10.1016/0009-2614(96)00394-6
125. H. Larsen, K. Halad, J. Olsen, and P. Jörgensen, J. Chem. Phys. 115, 3015 (2001). 10.1063/1.1386415 (Pubitemid 32796742)