Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: Theory and test calculations of second order approximation

Journal of Chemical Physics

Volumn 137, Issue 1, 2012, Pages

  Chen, Zhenhua ^a   Hoffmann, Mark R ^a  

^a UNIVERSITY OF NORTH DAKOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE ORBITALS; ACTIVE SPACES; BASIS-SET LIMITS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COUPLED CLUSTERS; COUPLED-CLUSTER METHODS; COUPLED-CLUSTER THEORY; DENSITY MATRIX; DIAGONALIZATIONS; EFFECTIVE HAMILTONIAN; EXCITATION OPERATORS; FULL CONFIGURATION INTERACTION; HAMILTONIAN OPERATORS; HAUSDORFF; INCOMPLETE MODEL; MODEL SYSTEM; MULTI REFERENCE; ORBITAL ROTATIONS; PERTURBATION THEORY; REFERENCE WAVE FUNCTIONS; SECOND ORDER PERTURBATION THEORY; SECOND ORDERS; SECOND-ORDER APPROXIMATION; VARIATIONAL APPROACHES; VIRTUAL ORBITALS; WAVE OPERATORS;

HAMILTONIANS; MATHEMATICAL OPERATORS; NUMERICAL METHODS; PERTURBATION TECHNIQUES;

WAVE FUNCTIONS;

EID: 84863698640     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731634     Document Type: Article

References (98)

1. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, Cambridge, 2009).
2. J. Paldus, in Theory and Application 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.
3. R. J. Bartlett, in Theory and Application 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.
4. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
5. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
6. K. Andersson, P.-Å. Maimqvist, B. O. Roos, J. Sadlejand, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
7. K. Andersson, P.-Å. Maimqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
8. M. R. Hoffmann, J. Phys. Chem. 100, 6125 (1996). 10.1021/jp952753r
9. Y. G. Khait, J. Song, and M. R. Hoffmann, J. Chem. Phys. 117, 4133 (2002). 10.1063/1.1497642
10. W. Jiang, Y. G. Khait, and M. R. Hoffmann, J. Phys. Chem. A, 113, 4374 (2009). 10.1021/jp811082p
11. S. Chattopadhyay, U. S. Mahapatra, B. Datta, and D. Mukherjee, Chem. Phys. Lett. 357, 426 (2002). 10.1016/S0009-2614(02)00534-1
12. D. Pahari, S. Chattopadhyay, A. Deb, and D. Mukherjee, Chem. Phys. Lett. 386, 307 (2004). 10.1016/j.cplett.2004.01.063
13. S. Chattopadhyay, D. Pahari, D. Mukherjee, and U. S. Mahapatra, J. Chem. Phys. 120, 5968 (2004). 10.1063/1.1650328
14. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991). 10.1063/1.460031
15. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993). 10.1063/1.466179
16. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997). 10.1063/1.474289
17. D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Pramana 4, 247 (1975). 10.1007/BF02848581
18. D. Mukherjee, R. K. Moitra, and A. Mukhopadhayay, Mol. Phys. 30, 1861 (1975). 10.1080/00268977500103351
19. D. Mukherjee, R. Moitra, and A. Mukhopadhyay, Mol. Phys. 33, 955 (1977). 10.1080/00268977700100871
20. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
21. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998). 10.1080/002689798168448
22. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
23. J. Máik and I. Huba, Adv. Quantum Chem. 31, 75 (1998). 10.1016/S0065-3276(08)60184-7
24. J. Pittner, P. Nachtigall, P. ársky, J. Máik, and I. Huba, J. Chem. Phys. 110, 10275 (1999). 10.1063/1.478961
25. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 125, 154113 (2006). 10.1063/1.2357923 (Pubitemid 44601787)
26. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014 (Pubitemid 47114632)
27. F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, J. Chem. Phys. 128, 124104 (2008). 10.1063/1.2834927 (Pubitemid 351474061)
28. E. Prochnow, F. A. Evangelista, H. F. Schaefer, W. D. Allen, and J. Gauss, J. Chem. Phys. 131, 064109 (2009). 10.1063/1.3204017
29. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407 (Pubitemid 41417640)
30. M. Hanrath, J. Chem. Phys. 128, 154118 (2008). 10.1063/1.2899645 (Pubitemid 351574620)
31. S. Li, J. Chem. Phys. 120, 5017 (2004). 10.1063/1.1646355
32. T. Fang and S. Li, J. Chem. Phys. 127, 204108 (2007). 10.1063/1.2800027 (Pubitemid 350191696)
33. T. Fang, J. Shen, and S. Li, J. Chem. Phys. 128, 224107 (2008). 10.1063/1.2939014
34. J. Shen and S. Li, J. Chem. Phys. 131, 174101 (2009). 10.1063/1.3256297
35. D. Pahari, S. Chattopadhyay, S. Das, and D. Mukherjee, Chem. Phys. Lett. 381, 223 (2003). 10.1016/j.cplett.2003.09.117
36. X. Li and J. Paldus, Chem. Phys. Lett. 496, 183 (2010). 10.1016/j.cplett.2010.07.028
37. L. Kong, Int. J. Quantum Chem. 110, 2603 (2009). 10.1002/qua.22401
38. F. A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010). 10.1063/1.3456546
39. S. Das, S. Pathak, D. Datta, and D. Mukherjee, J. Chem. Phys. 136, 164104 (2012). 10.1063/1.3703312
40. A. Banerjee and J. Simons, Int. J. Quantum Chem. 19, 207 (1981). 10.1002/qua.560190203
41. A. Banerjee and J. Simons, J. Chem. Phys. 76, 4548 (1982). 10.1063/1.443551
42. A. Banerjee and J. Simons, Chem. Phys. 81, 297 (1983). 10.1016/0301-0104(83)85323-3
43. A. Banerjee and J. Simons, Chem. Phys. 87, 215 (1984). 10.1016/0301-0104(84)85047-8
44. F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011). 10.1063/1.3559149
45. M. Hanauer and A. Köhn, J. Chem. Phys. 134, 204111 (2011). 10.1063/1.3592786
46. W. Kutzelnigg, Theor. Chim. Acta. 80, 349 (1991). 10.1007/BF01117418
47. S. Pal, Theor. Chim. Acta. 66, 207 (1984). 10.1007/BF00549670
48. H. Sekino and R. J. Bartlett, Adv. Chem. Phys. 35, 149 (1999). 10.1016/s0065-3276(08)60459-1
49. C. Sur, R. K. Chaudhuri, B. P. Das, and D. Mukherjee, J. Phys. B 38, 4185 (2005) 10.1088/0953-4075/38/23/002 (Pubitemid 41720754)
50. H. Primas, Rev. Mod. Phys. 35, 710 (1963). 10.1103/RevModPhys.35.710
51. R. Yaris, J. Chem. Phys. 41, 2419 (1964). 10.1063/1.1726280
52. R. Yaris, J. Chem. Phys. 42, 3019 (1965). 10.1063/1.1696371
53. W. Kutzelnigg, in Methods of Electronic Structure Theory, edited by, H. F. Schaefer III, (Plenum, New York, 1977), p. 129.
54. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982). 10.1063/1.444231
55. W. Kutzelnigg and S. Koch, J. Chem. Phys. 79, 4315 (1983). 10.1063/1.446313
56. W. Kutzelnigg, J. Chem. Phys. 80, 822 (1984). 10.1063/1.446736
57. C. Sur, R. K. Chaudhuri, B. K. Sahoo, B. P. Das, and D. Mukherjee, J. Phys. B 41, 065001 (2008). 10.1088/0953-4075/41/6/065001 (Pubitemid 351587861)
58. R. J. Bartlett, S. A. Kucharski, J. Noga, J. D. Watts, and G. W. Trucks, in Many-Body Methods in Quantum Chemistry, edited by, U. Kaldor, (Springer-Verlag, Berlin, 1989), p. 125.
59. R. J. Bartlett, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 155, 133 (1989). 10.1016/S0009-2614(89)87372-5
60. J. D. Watts, G. W. Trucks, and R. J. Bartlett, Chem. Phys. Lett. 157, 359 (1989). 10.1016/0009-2614(89)87262-8
61. J. D. Watts, G. W. Trucks, and R. J. Bartlett, Chem. Phys. Lett. 164, 502 (1989). 10.1016/0009-2614(89)85246-7
62. A. G. Taube and R. J. Bartlett, Int. J. Quantum Chem. 106, 3393 (2006). 10.1002/qua.21198 (Pubitemid 44726717)
63. M. R. Hoffmann and J. Simons, J. Chem. Phys. 88, 993 (1988). 10.1063/1.454125
64. B. Cooper and P. J. Knowles, J. Chem. Phys. 133, 234102 (2010). 10.1063/1.3520564
65. F. A. Evangelista, J. Chem. Phys. 134, 224102 (2011). 10.1063/1.3598471
66. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006). 10.1063/1.2196410 (Pubitemid 43786143)
67. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 127, 104107 (2007). 10.1063/1.2761870 (Pubitemid 47421918)
68. K. Jankowski and J. Paldus, Int. J. Quantum Chem. 18, 1243 (1980). 10.1002/qua.560180511
69. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982). 10.1063/1.443164
70. H. Nakatsuji, J. Chem. Phys. 113, 2949 (2000). 10.1063/1.1287275
71. H. Nakatsuji, J. Chem. Phys. 115, 2465 (2001). 10.1063/1.1385371 (Pubitemid 32775042)
72. M. Nooijen, Phys. Rev. Lett. 84, 2108 (2000). 10.1103/PhysRevLett.84.2108
73. T. V. Voorhis and M. Head-Gordon, J. Chem. Phys. 115, 5033 (2001). 10.1063/1.1390516 (Pubitemid 32969490)
74. P. Piecuch, K. Kowalski, P. Fan, and K. Jedziniak, Phys. Rev. Lett. 90, 113001 (2003). 10.1103/PhysRevLett.90.113001
75. E. R. Davison, Phys. Rev. Lett. 91, 123001 (2003). 10.1103/PhysRevLett. 91.123001
76. S. Rogen, Phys. Rev. Lett. 91, 123002 (2003). 10.1103/PhysRevLett.91. 123002
77. D. Mukherjee and W. Kutzelnigg, Chem. Phys. Lett. 397, 174 (2004). 10.1016/j.cplett.2004.08.100
78. B. O. Roos and K. Anderson, Chem. Phys. Lett. 245, 215 (1995). 10.1016/0009-2614(95)01010-7
79. N. Forsberg and P.-Å. Malmqvist, Chem. Phys. Lett. 274, 196 (1997). 10.1016/S0009-2614(97)00669-6
80. E. R. Davison, J. Comput. Phys. 17, 87 (1975). 10.1016/0021-9991(75) 90065-0
81. Y. Saad, Iterative Methods for Sparse Linear Systems (SIAM, 2003), p. 275.
82. M. Hanrath, Chem. Phys. Lett. 420, 426 (2006). 10.1016/j.cplett.2006.01. 014 (Pubitemid 43336396)
83. P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994). 10.1063/1.467304
84. P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995). 10.1021/j100042a006
85. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993). 10.1103/PhysRevA.47.2738
86. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970). 10.1063/1.1674408
87. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965). 10.1063/1.1696113
88. 2 model systems.
89. G. D. Purvis III, R. Shepard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983). 10.1002/qua.560230307
90. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
91. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988). 10.1016/0009-2614(88)87388-3
92. S. B. Sharp and G. I. Gellene, J. Phys. Chem. A 104, 10951 (2000). 10.1021/jp002313m (Pubitemid 32023535)
93. M. Kállay, P. G. Szalay, and P. R. Surján, J. Chem. Phys. 117, 980 (2002). 10.1063/1.1483856
94. P. J. A. Ruttink, J. H. van Lenthe, and P. Todorov, Mol. Phys. 103, 2497 (2005). 10.1080/00268970500180725 (Pubitemid 41663256)
95. J. Pittner, H. V. Gonzalez, R. J. Gdanitz, and P. ársky, Chem. Phys. Lett. 386, 211 (2004). 10.1016/j.cplett.2003.12.082
96. D. I. Lyakh, V. V. Ivanov, and L. Adamowicz, Theor. Chem. Acc. 116, 427 (2006). 10.1007/s00214-006-0094-4 (Pubitemid 44286523)
97. P. G. Szalay, M. Nooijen, and R. J. Bartlett, J. Chem. Phys. 103, 281 (1995). 10.1063/1.469641
98. M. Nooijen and V. Lotrich, J. Mol. Struct.: THEOCHEM 547, 253 (2001). 10.1016/S0166-1280(01)00475-4 (Pubitemid 32680878)