Pilot applications of internally contracted multireference coupled cluster theory, and how to choose the cluster operator properly

Journal of Chemical Physics

Volumn 134, Issue 20, 2011, Pages

  Hanauer, Matthias ^a   Köhn, Andreas ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AUTOMATED TECHNIQUES; CLUSTER OPERATOR; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; DOUBLE EXCITATIONS; ENERGY CURVE; EQUILIBRIUM STRUCTURES; HARMONIC VIBRATIONAL FREQUENCIES; LINEAR COMBINATIONS; LINEAR DEPENDENCY; MODEL SYSTEM; MULTI REFERENCE; PILOT APPLICATIONS; REFERENCE FUNCTIONS; SINGLET-TRIPLET SPLITTING; SIZE-CONSISTENCY; STATIC AND DYNAMIC; TRIPLE EXCITATION;

CLUSTER ANALYSIS; OZONE; QUANTUM CHEMISTRY; WAVE EFFECTS;

NUMERICAL METHODS;

EID: 79958167447     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3592786     Document Type: Article

References (96)

1. R. J. Bartlett and M. Musia, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
2. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991). 10.1063/1.460031
3. L. Adamowicz, J.-P. Malrieu, and V. V. Ivanov, J. Chem. Phys. 112, 10075 (2000). 10.1063/1.481649
4. V. V. Ivanov, D. I. Lyakh, and L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009). 10.1039/b818590p
5. J. Olsen, J. Chem. Phys. 113, 7140 (2000). 10.1063/1.1290005 (Pubitemid 32021211)
6. M. Kllay, P. G. Szalay, and P. R. Surjn, J. Chem. Phys. 117, 980 (2002). 10.1063/1.1483856
7. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997). 10.1063/1.474289
8. X. Li and J. Paldus, J. Chem. Phys. 128, 144118 (2008). 10.1063/1.2868758 (Pubitemid 351537154)
9. K. Jankowski, J. Paldus, and P. Piecuch, Theor. Chim. Acta. 80, 223 (1991). 10.1007/BF01117411
10. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000). 10.1063/1.481769
11. K. Kowalski and P. Piecuch, J. Chem. Phys. 122, 074107 (2005). 10.1063/1.1848093 (Pubitemid 41042201)
12. T. Kinoshita, O. Hino, and R. J. Bartlett, J. Chem. Phys. 123, 074106 (2005). 10.1063/1.2000251
13. O. Hino, T. Kinoshita, G. K.-L. Chan, and R. J. Bartlett, J. Chem. Phys. 124, 114311 (2006). 10.1063/1.2180775
14. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A. 24, 1668 (1981). 10.1103/PhysRevA.24.1668
15. L. Kong, Int. J. Quantum Chem. 109, 441 (2009). 10.1002/qua.21822
16. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
17. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003). 10.1063/1.1599283
18. X. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004). 10.1063/1.1650327
19. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006). 10.1063/1.2357923 (Pubitemid 44601787)
20. I. Huba and P. Neogrdy, Phys. Rev. A. 50, 4558 (1994). 10.1103/PhysRevA.50.4558
21. J. Mik and I. Huba, Adv. Quantum Chem. 31, 75 (1998). 10.1016/S0065-3276(08)60184-7
22. O. Demel and J. Pittner, J. Chem. Phys. 124, 144112 (2006). 10.1063/1.2192508
23. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
24. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014 (Pubitemid 47114632)
25. F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer III, J. Chem. Phys. 132, 074107 (2010). 10.1063/1.3305335
26. E. Prochnow, F. A. Evangelista, H. F. Schaefer III, W. D. Allen, and J. Gauss, J. Chem. Phys. 131, 064109 (2009). 10.1063/1.3204017
27. F. A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010). 10.1063/1.3456546
28. S. Das, D. Mukherjee, and M. Kllay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
29. S. Das, M. Kllay, and D. Mukherjee, J. Chem. Phys. 133, 234110 (2010). 10.1063/1.3515478
30. D. Datta and D. Mukherjee, J. Chem. Phys. 134, 054122 (2011). 10.1063/1.3537740
31. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407 (Pubitemid 41417640)
32. M. Hanrath, Chem. Phys. Lett. 420, 426 (2006). 10.1016/j.cplett.2006.01. 014 (Pubitemid 43336396)
33. L. Kong, Int. J. Quantum Chem. 110, 2603 (2010). 10.1002/qua.22401
34. D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Pramana 4, 247 (1975). 10.1007/BF02848581
35. D. Mukherjee, Mol. Phys. 30, 1861 (1975). 10.1080/00268977500103351
36. D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Mol. Phys. 33, 955 (1977). 10.1080/00268977700100871
37. A. Banerjee and J. Simons, Int. J. Quantum Chem. 19, 207 (1981). 10.1002/qua.560190203
38. A. Banerjee and J. Simons, J. Chem. Phys. 76, 4548 (1982). 10.1063/1.443551
39. A. Banerjee and J. Simons, Chem. Phys. 81, 297 (1983). 10.1016/0301-0104(83)85323-3
40. A. Banerjee and J. Simons, Chem. Phys. 87, 215 (1984). 10.1016/0301-0104(84)85047-8
41. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987). 10.1016/0370-1573(87)90073-1
42. H.-J. Werner and E.-A. Reinsch, J. Chem. Phys. 76, 3144 (1982). 10.1063/1.443357
43. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
44. K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
45. P. E. M. Siegbahn and M. Svensson, Int. J. Quantum Chem. 41, 153 (1992). 10.1002/qua.560410114
46. L. Kong, K. R. Shamasundar, O. Demel, and M. Nooijen, J. Chem. Phys. 130, 114101 (2009). 10.1063/1.3089302
47. T. Shiozaki, G. Knizia, and H.-J. Werner, J. Chem. Phys. 134, 034113 (2011). 10.1063/1.3528720
48. I. Lindgren, Int. J. Quantum Chem. S12, 33 (1978). 10.1002/qua.560140804
49. M. A. Haque and D. Mukherjee, J. Chem. Phys. 80, 5058 (1984). 10.1063/1.446574
50. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A. 32, 725 (1985). 10.1103/PhysRevA.32.725
51. L. Z. Stolarczyk and H. J. Monkhorst, Mol. Phys. 108, 3067 (2010). 10.1080/00268976.2010.518981
52. . Horn, H. F. Schaefer III, I. Huba, and S. Pal, Chem. Phys. 315, 240 (2005). 10.1016/j.chemphys.2005.03.020 (Pubitemid 41557340)
53. I. Shavitt and R. J. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, New York, 2009).
54. M. Nooijen, J. Chem. Phys. 104, 2638 (1996). 10.1063/1.470988
55. M. Nooijen and V. Lotrich, J. Mol. Struct: THEOCHEM 547, 253 (2001). 10.1016/S0166-1280(01)00475-4 (Pubitemid 32680878)
56. D. Mukherjee, Recent Progress in Many-Body Theories (Springer, Berlin, 1995), Vol. 4, pp. 127-133.
57. D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997). 10.1016/S0009-2614(97) 00714-8
58. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997). 10.1063/1.474405
59. L. Kong, M. Nooijen, and D. Mukherjee, J. Chem. Phys. 132, 234107 (2010). 10.1063/1.3439395
60. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006). 10.1063/1.2196410 (Pubitemid 43786143)
61. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 127, 104107 (2007). 10.1063/1.2761870 (Pubitemid 47421918)
62. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 132, 024106 (2010). 10.1063/1.3274822
63. J. Olsen, personal communication (2010).
64. F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011). 10.1063/1.3559149
65. H.-J. Werner, Adv. Chem. Phys. 69, 1 (1987). 10.1002/9780470142943.ch1
66. B. H. Brandow, Rev. Mod. Phys. 39, 771 (1967). 10.1103/RevModPhys.39.771
67. Most commonly, double arrow tips have been used in the literature to depict active indices. However, double arrow tips are quite established to denote summations over a complete orbital space in F12 theory, and due to the prospect of combining multireference methods with F12 approaches we prefer a different notation for active indices.
68. P. Pulay and T. P. Hamilton, J. Chem. Phys. 88, 4926 (1988). 10.1063/1.454704
69. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html.
70. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
71. M. Hanauer and A. Khn, J. Chem. Phys. 131, 124118 (2009). 10.1063/1.3238237
72. M. Kllay and P. R. Surjn, J. Chem. Phys. 113, 1359 (2000). 10.1063/1.481925
73. S. Hirata and R. J. Bartlett, Chem. Phys. Lett. 321, 216 (2000). 10.1016/S0009-2614(00)00387-0
74. P. Pulay, J. Comput. Chem. 3, 556 (1982). 10.1002/jcc.540030413
75. 2.
76. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
77. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994). 10.1063/1.466439
78. G. D. Purvis III, R. Shepard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983). 10.1002/qua.560230307
79. A. Engels-Putzka and M. Hanrath, J. Mol. Struct: THEOCHEM 902, 59 (2009). 10.1016/j.theochem.2009.02.012
80. A. J. C. Varandas, J. Chem. Phys. 131, 124128 (2009). 10.1063/1.3237028
81. H.-J. Werner and W. Meyer, J. Chem. Phys. 74, 5802 (1981). 10.1063/1.440893
82. C. W. Bauschlicher, Jr. and S. R. Langhoff, J. Chem. Phys. 89, 4246 (1988). 10.1063/1.455702
83. J. Wisborg Krogh and J. Olsen, Chem. Phys. Lett. 344, 578 (2001). 10.1016/S0009-2614(01)00853-3 (Pubitemid 33628402)
84. C. W. Bauschlicher, Jr. and S. R. Langhoff, J. Chem. Phys. 86, 5595 (1987). 10.1063/1.452534
85. A. Engels-Putzka and M. Hanrath, Mol. Phys. 107, 143 (2009). 10.1080/00268970902724922
86. H. Larsen, J. Olsen, P. Jrgensen, and O. Christiansen, J. Chem. Phys. 113, 6677 (2000). 10.1063/1.1311294 (Pubitemid 32027290)
87. G. K.-L. Chan, M. Kllay, and J. Gauss, J. Chem. Phys. 121, 6110 (2004). 10.1063/1.1783212
88. X. Li and J. Paldus, J. Chem. Phys. 129, 054104 (2008). 10.1063/1.2961033
89. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 108, 2511 (1998). 10.1063/1.475634
90. V. G. Tyuterev, S. Tashkun, P. Jensen, A. Barbe, and T. Cours, J. Mol. Spectrosc. 198, 57 (1999). 10.1006/jmsp.1999.7928
91. A. Barbe, A. Chichery, T. Cours, V. G. Tyuterev, and J. J. Plateaux, J. Mol. Struct. 616, 55 (2002). 10.1016/S0022-2860(02)00183-7
92. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 110, 8233 (1999). 10.1063/1.478736
93. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999). 10.1063/1.477926
94. X. Li and J. Paldus, J. Chem. Phys. 129, 174101 (2008). 10.1063/1.2999560
95. P. G. Wenthold, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998). 10.1021/ja9803355 (Pubitemid 28328891)
96. T. Helgaker, P. Jrgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, Chichester, 2000).