Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory

Journal of Chemical Physics

Volumn 136, Issue 20, 2012, Pages

  Hanauer, Matthias ^a   Köhn, Andreas ^a  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; BINUCLEAR TRANSITION; CCSD; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; EFFICIENT TREATMENT; ENERGY CORRECTION; GEOMETRY OPTIMIZATION; HARMONIC FREQUENCY; HARMONIC VIBRATIONAL FREQUENCIES; HIGHER ORDER CORRELATION; ITERATIVE MODEL; MOLECULAR FORMULA; MULTI REFERENCE; NON-ITERATIVE; NUMERICAL TESTS; OZONE MOLECULE; PERTURBATIVE TREATMENT; RING OPENING REACTION; SINGLET-TRIPLET; SPLITTINGS; STATIC AND DYNAMIC; TRIPLE EXCITATION; VIBRATIONAL MODES;

METALLIC COMPOUNDS; OZONE; QUANTUM CHEMISTRY; TRANSITION METALS;

NUMERICAL METHODS;

EID: 84862573603     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4718700     Document Type: Article

References (125)

1. D. I. Lyakh, M. Musia, V. F. Lotrich, and R. J. Bartlett, Chem. Rev. 112, 182 (2012). 10.1021/cr2001417
2. J. Paldus, J. Pittner, and P. ársky, Multireference coupled-cluster methods: Recent developments., in Recent Progress in Coupled Cluster Methods, edited by, J. Leszczynski, P. ársky, J. Paldus, and, J. Pittner, (Springer, London, 2010), pp. 455-489.
3. B. Jeziorski, Mol. Phys. 108, 3043 (2010). 10.1080/00268976.2010.524169
4. P. Piecuch, Mol. Phys. 108, 2987 (2010). 10.1080/00268976.2010.522608
5. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991). 10.1063/1.460031
6. V. V. Ivanov, D. I. Lyakh, and L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009). 10.1039/b818590p
7. T. Kinoshita, O. Hino, and R. J. Bartlett, J. Chem. Phys. 123, 074106 (2005). 10.1063/1.2000251
8. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997). 10.1063/1.474289
9. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001). 10.1016/S0009-2614(01) 00287-1
10. S. Levchenko and A. I. Krylov, J. Chem. Phys. 120, 175 (2004). 10.1063/1.1630018
11. M. Musia, A. Perera, and R. J. Bartlett, J. Chem. Phys. 134, 114108 (2011). 10.1063/1.3567115
12. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A. 24, 1668 (1981). 10.1103/PhysRevA.24.1668
13. P. Piecuch and K. Kowalski, Int. J. Mol. Sci. 3, 676 (2002). 10.3390/i3060676
14. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003). 10.1063/1.1599283
15. L. Kong, Int. J. Quantum Chem. 109, 441 (2009). 10.1002/qua.21822
16. I. Huba and P. Neogrády, Phys. Rev. A. 50, 4558 (1994). 10.1103/PhysRevA.50.4558
17. J. Máik and I. Huba, Adv. Quantum Chem. 31, 75 (1998). 10.1016/S0065-3276(08)60184-7
18. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
19. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014
20. S. Das, S. Pathak, D. Datta, and D. Mukherjee, J. Chem. Phys. 136, 164104 (2012). 10.1063/1.3703312
21. U. S. Mahapatra and S. Chattopadhyay, J. Chem. Phys. 133, 074102 (2010). 10.1063/1.3467899
22. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407
23. M. Hanrath, A possibility for a multi-reference coupled-cluster: The MRexpT ansatz., in Recent Progress in Coupled Cluster Methods, edited by, J. Leszczynski, P. ársky, J. Paldus, and, J. Pittner, (Springer, London, 2010), pp. 175-190.
24. D. Mukherjee, Mol. Phys. 30, 1861 (1975). 10.1080/00268977500103351
25. L. Z. Stolarczyk and H. J. Monkhorst, Phys. Rev. A. 32, 725 (1985). 10.1103/PhysRevA.32.725
26. L. Z. Stolarczyk and H. J. Monkhorst, Mol. Phys. 108, 3067 (2010). 10.1080/00268976.2010.518981
27. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988). 10.1063/1.455556
28. T. Yanai and G. K.-L. Chan, J. Chem. Phys. 124, 194106 (2006). 10.1063/1.2196410
29. E. Neuscamman, T. Yanai, and G. K.-L. Chan, Int. Rev. Phys. Chem. 29, 231 (2010). 10.1080/01442351003620540
30. S. Li, J. Chem. Phys. 120, 5017 (2004). 10.1063/1.1646355
31. T. Fang, J. Shen, and S. Li, Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The general formalism and applications., in Recent Progress in Coupled Cluster Methods, edited by, J. Leszczynski, P. ársky, J. Paldus, and, J. Pittner, (Springer, London, 2010), pp. 145-174.
32. A. Banerjee and J. Simons, Int. J. Quantum Chem. 19, 207 (1981). 10.1002/qua.560190203
33. F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011). 10.1063/1.3559149
34. M. Hanauer and A. Köhn, J. Chem. Phys. 134, 204111 (2011). 10.1063/1.3592786
35. D. Mukherjee, A coupled cluster approach to the electron correlation problem using a correlated reference state., in Recent Progress in Many-Body Theories, edited by, E. Schachinger, H. Mitter, and, H. Sormann, (Plenum, New York, 1995), Vol. 4, pp. 127-133.
36. D. Mukherjee, Chem. Phys. Lett. 274, 561 (1997). 10.1016/S0009-2614(97) 00714-8
37. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
38. W. Kutzelnigg and D. Mukherjee, J. Chem. Phys. 107, 432 (1997). 10.1063/1.474405
39. W. Kutzelnigg, K. R. Shamasundar, and D. Mukherjee, Mol. Phys. 108, 433 (2010). 10.1080/00268970903547926
40. M. Hanauer and A. Köhn, Meaning and magnitude of the reduced density matrix cumulants., Chem. Phys. (in press). 10.1016/j.chemphys.2011.09.024
41. D. Datta, L. Kong, and M. Nooijen, J. Chem. Phys. 134, 214116 (2011). 10.1063/1.3592494
42. L. Kong, Int. J. Quantum Chem. 110, 2603 (2010). 10.1002/qua.22401
43. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 81, 5906 (1984). 10.1063/1.447591
44. M. Urban, J. Jozef Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985). 10.1063/1.449067
45. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
46. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997). 10.1016/S0009-2614(97) 01144-5
47. M. Kállay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). 10.1063/1.2121589
48. M. Kállay and J. Gauss, J. Chem. Phys. 129, 144101 (2008). 10.1063/1.2988052
49. H. Koch, O. Christiansen, P. Jorgensen, A. Sánchez de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997). 10.1063/1.473322
50. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998). 10.1063/1.475961
51. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5601::AID-QUA6>3.0.CO;2-Z
52. S. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001). 10.1063/1.1383589
53. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000). 10.1063/1.481769
54. P. Piecuch and M. Woch, J. Chem. Phys. 123, 224105 (2005). 10.1063/1.2137318
55. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 114, 3919 (2001). 10.1063/1.1346578
56. A. G. Taube, Mol. Phys. 108, 2951 (2010). 10.1080/00268976.2010.505210
57. D. I. Lyakh, V. F. Lotrich, and R. J. Bartlett, Chem. Phys. Lett. 501, 166 (2011). 10.1016/j.cplett.2010.11.058
58. X. Li and J. Paldus, J. Chem. Phys. 124, 174101 (2006). 10.1063/1.2194543
59. P. U. Manohar and A. I. Krylov, J. Chem. Phys. 129, 194105 (2008). 10.1063/1.3013087
60. X. Li and J. Paldus, J. Chem. Phys. 124, 034112 (2006). 10.1063/1.2151893
61. O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008). 10.1063/1.2832865
62. K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 129, 184105 (2008). 10.1063/1.3006401
63. F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer III, J. Chem. Phys. 132, 074107 (2010). 10.1063/1.3305335
64. K. Bhaskaran-Nair, O. Demel, J. mydke, and J. Pittner, J. Chem. Phys. 134, 154106 (2011). 10.1063/1.3573373
65. K. Kowalski, J. Chem. Phys. 134, 194107 (2011). 10.1063/1.3589896
66. K. Jankowski, J. Paldus, and P. Piecuch, Theor. Chim. Acta. 80, 223 (1991). 10.1007/BF01117411
67. K. G. Dyall, J. Chem. Phys. 102, 4909 (1995). 10.1063/1.469539
68. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001). 10.1063/1.1361246
69. K. Andersson, P.-A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990). 10.1021/j100377a012
70. P. Pulay, Int. J. Quantum Chem. 111, 3273 (2011). 10.1002/qua.23052
71. F. A. Evangelista, A. C. Simmonett, H. F. Schaefer III, D. Mukherjee, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2009). 10.1039/b822910d
72. B. Levy and G. Berthier, Int. J. Quantum Chem. 2, 307 (1968). 10.1002/qua.560020210
73. B. O. Roos and P. R. Taylor, Chem. Phys. 48, 157 (1980). 10.1016/0301-0104(80)80045-0
74. M. Nooijen, J. Chem. Phys. 104, 2638 (1996). 10.1063/1.470988
75. F. A. Evangelista, M. Hanauer, A. Köhn, and J. Gauss, J. Chem. Phys. 136, 204108 (2012). 10.1063/1.4718704
76. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). 10.1063/1.1515317
77. M. Nooijen, K. R. Shamasundar, and D. Mukherjee, Mol. Phys. 103, 2277 (2005). 10.1080/00268970500083952
78. M. Hanrath, Chem. Phys. 356, 31 (2009). 10.1016/j.chemphys.2008.10.039
79. DALTON, a molecular electronic structure program, Release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html.
80. 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
81. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
82. 3.
83. G. D. Purvis III, R. Shepard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983). 10.1002/qua.560230307
84. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006). 10.1063/1.2357923
85. M. Kállay, P. G. Szalay, and P. R. Surján, J. Chem. Phys. 117, 980 (2002). 10.1063/1.1483856
86. J. Wisborg Krogh and J. Olsen, Chem. Phys. Lett. 344, 578 (2001). 10.1016/S0009-2614(01)00853-3
87. D. I. Lyakh, V. V. Ivanov, and L. Adamowicz, Mol. Phys. 105, 1335 (2007). 10.1080/00268970701332539
88. X. Li and J. Paldus, J. Chem. Phys. 129, 054104 (2008). 10.1063/1.2961033
89. A. Engels-Putzka and M. Hanrath, Mol. Phys. 107, 143 (2009). 10.1080/00268970902724922
90. S. Das, M. Kállay, and D. Mukherjee, Chem. Phys. 392, 83 (2012). 10.1016/j.chemphys.2011.10.017
91. R. Schinke, S. Y. Grebenshchikov, M. V. Ivanov, and P. Fleurat-Lessard, Annu. Rev. Phys. Chem. 57, 625 (2006). 10.1146/annurev.physchem.57.032905.104542
92. F. Holka, P. G. Szalay, T. Müller, and V. G. Tyuterev, J. Phys. Chem. A. 114, 9927 (2010). 10.1021/jp104182q
93. R. Dawes, P. Lolur, J. Ma, and H. Guo, J. Chem. Phys. 135, 081102 (2011). 10.1063/1.3632055
94. X. Li and J. Paldus, J. Chem. Phys. 110, 2844 (1999). 10.1063/1.477926
95. I. Huba, J. Pittner, and P. ársky, J. Chem. Phys. 112, 8779 (2000). 10.1063/1.481493
96. O. Hino, T. Kinoshita, G. K.-L. Chan, and R. J. Bartlett, J. Chem. Phys. 124, 114311 (2006). 10.1063/1.2180775
97. U. S. Mahapatra and S. Chattopadhyay, J. Chem. Phys. 134, 044113 (2011). 10.1063/1.3523573
98. P. Pulay and T. P. Hamilton, J. Chem. Phys. 88, 4926 (1988). 10.1063/1.454704
99. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 108, 2511 (1998). 10.1063/1.475634
100. V. G. Tyuterev, S. Tashkun, P. Jensen, A. Barbe, and T. Cours, J. Mol. Spectrosc. 198, 57 (1999). 10.1006/jmsp.1999.7928
101. 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
102. Y. Gong, M. Zhou, and L. Andrews, Chem. Rev. 109, 6765 (2009). 10.1021/cr900185x
103. F. Allouti, L. Manceron, and M. E. Alikhani, Phys. Chem. Chem. Phys. 8, 3715 (2006). 10.1039/b606248b
104. O. Hübner and H.-J. Himmel, Phys. Chem. Chem. Phys. 11, 2241 (2009). 10.1039/b819433e
105. B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P. Widmark, J. Phys. Chem. A. 108, 2851 (2004). 10.1021/jp031064+
106. B. O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P. Widmark, J. Phys. Chem. A. 109, 6575 (2005). 10.1021/jp0581126
107. H. Wenk, M. Winkler, and W. Sander, Angew. Chem. Int. Ed. 42, 502 (2003). 10.1002/anie.200390151
108. C. Wentrup, Aust. J. Chem. 63, 979 (2010). 10.1071/CH10179
109. M. Winkler and W. Sander, Aust. J. Chem. 63, 1013 (2010). 10.1071/CH10113
110. P. G. Wenthold, Aust. J. Chem. 63, 1091 (2010). 10.1071/CH10126
111. D. G. Leopold, A. E. S. Miller, and W. C. Lineberger, J. Am. Chem. Soc. 108, 1379 (1986). 10.1021/ja00267a003
112. P. G. Wenthold, R. R. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998). 10.1021/ja9803355
113. R. Lindh, A. Bernhardsson, and M. Schütz, J. Phys. Chem. A. 103, 9913 (1999). 10.1021/jp991919b
114. C. J. Cramer, J. Nash, and R. R. Squires, Chem. Phys. Lett. 277, 311 (1997). 10.1016/S0009-2614(97)00855-5
115. S. de Visser, M. Filatov, and S. Shaik, Phys. Chem. Chem. Phys. 2, 5046 (2000). 10.1039/b006786p
116. L. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002). 10.1063/1.1498819
117. H. Li, S.-Y. Yu, M.-B. Huang, and Z.-X. Wang, Chem. Phys. Lett. 450, 12 (2007). 10.1016/j.cplett.2007.10.095
118. X. Li and J. Paldus, J. Chem. Phys. 129, 174101 (2008). 10.1063/1.2999560
119. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. 114, 10638 (2001). 10.1063/1.1373433
120. Y. Shao, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 118, 4807 (2003). 10.1063/1.1545679
121. E. B. Wang, C. A. Parish, and H. Lischka, J. Chem. Phys. 129, 044306 (2008). 10.1063/1.2955744
122. K. Banert, B. Meier, E. Penk, B. Saha, E.-U. Würthwein, S. Grimme, T. Rüffer, D. Schaarschmidt, and H. Lang, Chem. Eur. J. 17, 1128 (2011). 10.1002/chem.201002474
123. E. Neuscamman, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 132, 024106 (2010). 10.1063/1.3274822
124. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974). 10.1016/0003-4916(74)90333-9
125. B. Hess, Phys. Rev. A. 33, 3742 (1986). 10.1103/PhysRevA.33.3742