Multireference state-specific Mukherjees coupled cluster method with noniterative triexcitations using uncoupled approximation

Journal of Chemical Physics

Volumn 134, Issue 15, 2011, Pages

  Bhaskaran Nair, Kiran ^a   Demel, Ondřej ^a   Šmydke, Jan ^a   Pittner, Jiří ^a  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED-CLUSTER METHODS; MULTI REFERENCE; NON-ITERATIVE; PROGRAM PACKAGES;

SOFTWARE PACKAGES;

NUMERICAL METHODS;

EID: 79955393447     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3573373     Document Type: Article

References (103)

1. F. Coester, Nucl. Phys. 7, 421 (1958). 10.1016/0029-5582(58)90280-3
2. F. Coester and H. Kmmel, Nucl. Phys. 17, 477 (1960). 10.1016/0029- 5582(60)90140-1
3. J. ek, J. Chem. Phys. 45, 4256 (1966). 10.1063/1.1727484
4. 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
5. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
6. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992). 10.1007/BF01113244
7. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993). 10.1103/PhysRevA.47.2738
8. P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1994). 10.1103/PhysRevA.49.3479
9. P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994). 10.1063/1.467304
10. I. Huba, New Methods in Quantum Theory, NATO ASI Series 3: High Technology Vol. 8, edited by, A. Tsipis, V. S. Popov, D. R. Herschbach, and, J. S. Avery, (Kluwer, Dordrecht, 1996), pp. 183-202.
11. I. Huba, J. Mik, P. Mach, J. Urban, and P. Babinec, in Computational Chemistry. Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 1999), Vol. 3, pp. 1-48.
12. J. Mik and I. Huba, Adv. Quantum Chem. 31, 75 (1998). 10.1016/S0065-3276(08)60184-7
13. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407 (Pubitemid 41417640)
14. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
15. U. S. Mahapatra, B. Datta, and D. Mukherjee, Chem. Phys. Lett. 299, 42 (1999). 10.1016/S0009-2614(98)01227-5
16. I. Lindgren, Int. J. Quant. Chem. s12, 33 (1978).
17. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987). 10.1016/0370-1573(87)90073-1
18. D. Mukherjee and S. Pal, Adv. Quant. Chem. 20, 291 (1989). 10.1016/S0065-3276(08)60629-2
19. B. Jeziorski and J. Paldus, J. Chem. Phys. 90, 2714 (1989). 10.1063/1.455919
20. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 97, 7600 (1992). 10.1063/1.463480
21. U. Kaldor, Theor. Chim. Acta 80, 427 (1991). 10.1007/BF01119664
22. K. Jankowski and P. Malinowski, J. Phys. B 27, 829 (1994). 10.1088/0953-4075/27/5/003
23. J. Paldus, J. Pittner, and P. rsky, in Recent Progress in Coupled Cluster Methods, edited by, P. rsky, J. Paldus, and, J. Pittner, (Springer, Berlin, 2010), pp. 455-490.
24. N. Oliphant and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991). 10.1063/1.460031
25. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999). 10.1063/1.478517
26. M. Kllay, P. G. Szalay, and P. R. Surjn, J. Chem. Phys. 117, 980 (2002). 10.1063/1.1483856
27. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 95, 8227 (1991). 10.1063/1.461301
28. A. Balkov, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 80, 335 (1991). 10.1007/BF01117417
29. A. Balkov, S. A. Kucharski, L. Meissner, and R. J. Bartlett, J. Chem. Phys. 95, 4311 (1991). 10.1063/1.461754
30. K. Kowalski and P. Piecuch, J. Molec. Struc. (Theochem) 547, 191 (2001). 10.1016/S0166-1280(01)00470-5 (Pubitemid 32674823)
31. K. Kowalski and P. Piecuch, Mol. Phys. 102, 2425 (2004). 10.1080/00268970412331292867 (Pubitemid 40015604)
32. J. Pittner and P. Piecuch, Mol. Phys. 107, 1362 (2009). 10.1080/00268970902824235
33. J. Mik and I. Huba, Quantum Systems in Chemistry and Physics: Trends in Methods and Applications, edited by, R. McWeeny, J. Maruani, Y. G. Smeyers, and, S. Wilson, (Kluwer Academic Publishers, Dordrecht, 1997), pp. 283-308.
34. P. rsky, V. Hrouda, V. Sychrovsk, I. Huba, P. Babinec, P. Mach, J. Urban, and J. Mik, Collect. Czech. Chem. Commun. 60, 1419 (1995). 10.1135/cccc19951419
35. I. Huba and S. Wilson, Brillouin-Wigner Methods for Many-Body Systems: Progress in Theoretical Chemistry and Physics (Springer, Berlin, 2010), Vol. 21. 10.1007/978-90-481-3373-4
36. J. Pittner, P. Nachtigall, P. rsky, J. Mik, and I. Huba, J. Chem. Phys. 110, 10275 (1999). 10.1063/1.478961
37. I. Huba, J. Pittner, and P. rsky, J. Chem. Phys. 112, 8779 (2000). 10.1063/1.481493
38. J. Pittner, J. Chem. Phys. 118, 10876 (2003). 10.1063/1.1574785
39. J. Pittner and O. Demel, J. Chem. Phys. 122, 181101 (2005). 10.1063/1.1885446 (Pubitemid 40682785)
40. O. Demel and J. Pittner, J. Chem. Phys. 124, 144112 (2006). 10.1063/1.2192508
41. J. Pittner and J. mydke, J. Chem. Phys. 127, 114103 (2007). 10.1063/1.2770705 (Pubitemid 47461991)
42. O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008). 10.1063/1.2832865 (Pubitemid 351399701)
43. J. Pittner, O. Demel, P. rsky, and I. Huba, Int. J. Mol. Sci. 2, 281 (2002). 10.3390/i2060281
44. J. Pittner, P. rsky, and I. Huba, Int. J. Quantum Chem. 90, 1031 (2002). 10.1002/qua.10325 (Pubitemid 35221214)
45. J. Pittner, J. mydke, P. rsky, and I. Huba, J. Molec. Struc. (Theochem) 547, 239 (2001). 10.1016/S0166-1280(01)00473-0 (Pubitemid 32674827)
46. I. S. K. Kerkines, J. Pittner, P. rsky, A. Mavridis, and I. Huba, J. Chem. Phys. 117, 9733 (2002). 10.1063/1.1516809
47. V. I. Teberekidis, I. S. K. Kerkines, C. A. Tsipis, P. rsky, and A. Mavridis, Int. J. Quant. Chem. 102, 762 (2005). 10.1002/qua.20379 (Pubitemid 40566743)
48. S. Kardahakis, J. Pittner, P. rsky, and A. Mavridis, Int. J. Quantum Chem. 104, 458 (2005). 10.1002/qua.20618 (Pubitemid 41205731)
49. 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
50. J. C. Sancho-Garca, J. Pittner, P. rsky, and I. Huba, J. Chem. Phys. 112, 8785 (2000). 10.1063/1.481494
51. J. Pittner, P. Nachtigall, P. rsky, and I. Huba, J. Phys. Chem. A 105, 1354 (2001). 10.1021/jp0032199 (Pubitemid 32252425)
52. O. Rey-Puiggros, J. Pittner, P. rsky, P. Stampfu, and W. Wenzel, Collect. Czech. Chem. Commun. 68, 2309 (2003). 10.1135/cccc20032309 (Pubitemid 38121165)
53. O. Demel, J. Pittner, P. rsky, and I. Huba, J. Phys. Chem. A 108, 3125 (2004). 10.1021/jp037135m
54. I. S. K. Kerkines, P. rsky, and A. Mavridis, J. Phys. Chem. A 109, 10148 (2005). 10.1021/jp054530z (Pubitemid 41698292)
55. J. Brabec and J. Pittner, J. Phys. Chem. A 110, 11765 (2006). 10.1021/jp057546y (Pubitemid 44806921)
56. L. Veis, P. rsky, J. Pittner, and J. Michl, Collect. Czech. Chem. Commun. 73, 1525 (2008). 10.1135/cccc20081525
57. S. Keduch, O. Demel, J. Pittner, and J. Noga, in Recent Progress in Coupled Cluster Methods, edited by, P. rsky, J. Paldus, and, J. Pittner, (Springer, Berlin, 2010), pp. 251-266.
58. S. Keduch, O. Demel, J. Pittner, and J. Noga, Chem. Phys. Lett. (submitted).
59. M. Nooijen, K. R. Shamasundar, and D. Mukherjee, Mol. Phys. 103, 2277 (2005). 10.1080/00268970500083952 (Pubitemid 41647964)
60. M. Hanrath, Theor. Chem. Acc. 121, 187 (2008). 10.1007/s00214-008-0464-1
61. M. Hanrath, Chem. Phys. 356, 31 (2009). 10.1016/j.chemphys.2008.10.039
62. A. Engels-Putzka and M. Hanrath, Mol. Phys. 107, 143 (2009). 10.1080/00268970902724922
63. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 125, 154113 (2006). 10.1063/1.2357923 (Pubitemid 44601787)
64. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014 (Pubitemid 47114632)
65. F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer III, and J. Gauss, J. Chem. Phys. 128, 124104 (2008). 10.1063/1.2834927 (Pubitemid 351474061)
66. F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer III, J. Chem. Phys. 132, 074107 (2010). 10.1063/1.3305335
67. S. Das, D. Mukherjee, and M. Kllay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
68. K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 129, 184105 (2008). 10.1063/1.3006401
69. K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 132, 154105 (2010). 10.1063/1.3376053
70. O. Demel, K. Bhaskaran-Nair, and J. Pittner, J. Chem. Phys. 133, 134106 (2010). 10.1063/1.3495679
71. S. Das, M. Kllay, and D. Mukherjee, J. Chem. Phys. 133, 234110 (2010). 10.1063/1.3515478
72. F. A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010). 10.1063/1.3456546
73. U. S. Mahapatra and S. Chattopadhyay, J. Chem. Phys. 133, 074102 (2010). 10.1063/1.3467899
74. X. Li and J. Paldus, J. Chem. Phys. 133, 184106 (2010). 10.1063/1.3494538
75. X. Li and J. Paldus, Chem. Phys. Lett. 496, 183 (2010). 10.1016/j.cplett.2010.07.028
76. S. Das, N. Bera, S. Ghosh, and D. Mukherjee, J. Molec. Struc. (Theochem) 771, 79 (2006). 10.1016/j.theochem.2006.03.017
77. S. Das, D. Datta, R. Maitra, and D. Mukherjee, Chem. Phys. 349, 115 (2008). 10.1016/j.chemphys.2008.03.012
78. A. Balkov and R. J. Bartlett, J. Chem. Phys. 101, 8972 (1994). 10.1063/1.468025
79. 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
80. P. Jrgensen and T. Helgaker, J. Chem. Phys. 89, 1560 (1988). 10.1063/1.455152
81. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997). 10.1016/S0009-2614(97) 01144-5
82. T. D. Crawford and J. F. Stanton, Int. J. Quantum Chem. 70, 601 (1998). 10.1002/(SICI)1097-461X(1998)70:4/5601::AID-QUA63.0.CO;2-Z
83. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998). 10.1063/1.475961
84. A. G. Taube and R. J. Bartlett, J. Chem. Phys. 128, 044110 (2008). 10.1063/1.2830236 (Pubitemid 351191590)
85. G. D. Purvis, R. Shepard, F. B. Brown, and R. J. Bartlett, Int. J. Quantum Chem. 23, 835 (1983). 10.1002/qua.560230307
86. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
87. S. B. Sharp and G. I. Gellene, J. Phys. Chem. A 104, 10951 (2000). 10.1021/jp002313m (Pubitemid 32023535)
88. J. Pittner, H. Valdes-Gonzlez, R. J. Gdanitz, and P. rsky, Chem. Phys. Lett. 386, 211 (2004). 10.1016/j.cplett.2003.12.082
89. R. J. Gdanitz and R. Ahlrichs, Chem. Phys. Lett. 143, 413 (1988). 10.1016/0009-2614(88)87388-3
90. P. J. A. Ruttink, J. H. van Lenthe, and P. Todorov, Mol. Phys. 103, 2497 (2005). 10.1080/00268970500180725 (Pubitemid 41663256)
91. D. I. Lyakh, V. V. Ivanov, and L. Adamowicz, Theor. Chem. Acc. 116, 427 (2006). 10.1007/s00214-006-0094-4 (Pubitemid 44286523)
92. P. Dowd, J. Am. Chem. Soc. 92, 1066 (1970). 10.1021/ja00707a056
93. W. Borden and E. R. Davidson, J. Am. Chem. Soc. 99, 4587 (1977). 10.1021/ja00456a010
94. P. Du and W. T. Borden, J. Am. Chem. Soc. 109, 930 (1987). 10.1021/ja00237a066
95. P. Nachtigall and K. D. Jordan, J. Am. Chem. Soc. 114, 4743 (1992). 10.1021/ja00038a042
96. P. Nachtigall and K. D. Jordan, J. Am. Chem. Soc. 115, 270 (1993). 10.1021/ja00054a038
97. P. Dowd, W. Chang, and Y. H. Paik, J. Am. Chem. Soc. 108, 7416 (1986). 10.1021/ja00283a051
98. E. P. Clifford, P. G. Wenthold, W. C. Lineberger, G. B. Ellison, C. X. Wang, J. J. Grabowski, F. Vila, and K. D. Jordan, J. Chem. Soc., Perkin Trans. 2, 1015 (1998). 10.1039/a707322d
99. P. Dowd, W. Chang, C. J. Partian, and W. Zhang, J. Phys. Chem. 97, 13408 (1993). 10.1021/j100152a055
100. M. Filatov and S. Shaik, J. Phys. Chem. A 103, 8885 (1999). 10.1021/jp9920489
101. E. Rodriguez, M. Reguero, and R. Caballol, J. Phys. Chem. A 104, 6253 (2000). 10.1021/jp000278d
102. T. H. Dunning, Jr., Chem. Phys. 42, 249 (1979). 10.1016/0301-0104(79) 80072-5
103. u) results obtained using CASSCF(2,2) and CASSCF(6,6) orbitals.