A universal state-selective approach to multireference coupled-cluster non-iterative corrections

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Kowalski, Karol ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMMETRIC ENERGY; COUPLED CLUSTERS; DYNAMIC CORRELATION; EFFECTIVE HAMILTONIAN; ELECTRONIC ENERGIES; ENERGY EXPANSION; MODEL SPACES; MULTI REFERENCE; NEW FORMS; NON-ITERATIVE; PARAMETRIZATIONS;

NUMERICAL METHODS;

HAMILTONIANS;

EID: 79957618611     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3589896     Document Type: Article

References (107)

1. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
2. L. Meissner, K. Jankowski, and J. Wasilewski, Int. J. Quantum Chem. 34, 535 (1988). 10.1002/qua.560340607
3. B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988). 10.1063/1.454528
4. J. Paldus, L. Pylypov, and B. Jeziorski, in Many-Body Methods in Quantum Chemistry., Lecture Notes in Chemistry, edited by, U. Kaldor, (Springer, Berlin, 1989), Vol. 52, p. 151.
5. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992). 10.1007/BF01113244
6. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993). 10.1103/PhysRevA.47.2738
7. P. Piecuch and J. Paldus, Phys. Rev. A 49, 3479 (1994). 10.1103/PhysRevA.49.3479
8. K. Kowalski and P. Piecuch, Chem. Phys. Lett. 334, 89 (2001). 10.1016/S0009-2614(00)01449-4 (Pubitemid 33628008)
9. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 95, 8227 (1991). 10.1063/1.461301
10. A. Balkov, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta. 80, 335 (1991). 10.1007/BF01117417
11. S. A. Kucharski and R. J. Bartlett, Int. J. Quantum Chem. Symp. 26, 107 (1992). 10.1002/qua.560440810
12. S. A. Kucharski, A. Balkov, P. G. Szalay, and R. J. Bartlett, J. Chem. Phys. 97, 4289 (1992). 10.1063/1.463931
13. A. Balkov, S. A. Kucharski, and R. J. Bartlett, Chem. Phys. Lett. 182, 511 (1991). 10.1016/0009-2614(91)90116-Q
14. S. Berkovic and U. Kaldor, Chem. Phys. Lett. 199, 42 (1992). 10.1016/0009-2614(92)80046-E
15. S. Berkovic and U. Kaldor, J. Chem. Phys. 98, 3090 (1993). 10.1063/1.464135
16. C. Bloch, Nucl. Phys. 6, 329 (1958). 10.1016/0029-5582(58)90116-0
17. F. Jrgensen, Mol. Phys. 29, 1137 (1975). 10.1080/00268977500100971
18. C. E. Soliverez, Phys. Rev. A 24, 4 (1981). 10.1103/PhysRevA.24.4
19. P. Durnad, Phys. Rev. A 28, 3184 (1983). 10.1103/PhysRevA.28.3184
20. T. H. Schucan and H. A. Weidenmller, Ann. Phys. 73, 108 (1972); 10.1016/0003-4916(72)90315-6
21. T. H. Schucan and H. A. Weidenmller, Ann. Phys. 76, 483 (1973). 10.1016/0003-4916(73)90044-4
22. K. Kowalski and P. Piecuch, Phys. Rev. A 61, 052506 (2000). 10.1103/PhysRevA.61.052506
23. K. Kowalski and P. Piecuch, Int. J. Quantum Chem. 80, 757 (2000). 10.1002/1097-461X(2000)80:4/5757::AID-QUA253.0.CO;2-A
24. L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 91, 6187 (1989). 10.1063/1.457437
25. L. Meissner and R. J. Bartlett, J. Chem. Phys. 92, 561 (1990). 10.1063/1.458406
26. A. Balkov, S. A. Kucharski, L. Meissner, and R. J. Bartlett, J. Chem. Phys. 95, 4311 (1991). 10.1063/1.461754
27. X. Li and J. Paldus, J. Chem. Phys. 119, 5320 (2003). 10.1063/1.1599283
28. X. Li and J. Paldus, J. Chem. Phys. 119, 5334 (2003). 10.1063/1.1599302
29. X. Li and J. Paldus, J. Chem. Phys. 119, 5346 (2003). 10.1063/1.1599335
30. X. Li and J. Paldus, Int. J. Quantum Chem. 99, 914 (2004). 10.1002/qua.20144
31. X. Z. Li and J. Paldus, J. Chem. Phys. 120, 5890 (2004). 10.1063/1.1650327
32. X. Li and J. Paldus, J. Phys. Chem. A 114, 8591 (2010). 10.1021/jp911602k
33. X. Li and J. Paldus, J. Chem. Phys. 133, 024102 (2010). 10.1063/1.3451074
34. X. Li and J. Paldus, J. Chem. Phys. 133, 184106 (2010). 10.1063/1.3494538
35. I. Huba, in 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. 183202.
36. J. Mik and I. Huba, Adv. Quantum Chem. 31, 75 (1999).
37. J. Pittner, P. Nachtigall, P. rsky, J. Mik, and I. Huba, J. Chem. Phys. 110, 10275 (1999). 10.1063/1.478961
38. J. Pittner, J. Chem. Phys. 118, 10876 (2003). 10.1063/1.1574785
39. J. Pittner, X. Z. Li, and J. Paldus, Mol. Phys. 103, 2239 (2005). 10.1080/01449290500102169 (Pubitemid 41647960)
40. J. Pittner and O. Demel, J. Chem. Phys. 122, 181101 (2005). 10.1063/1.1885446 (Pubitemid 40682785)
41. O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008). 10.1063/1.2832865 (Pubitemid 351399701)
42. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998). 10.1080/00268979809482304
43. U. S. Mahapatra, B. Datta, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
44. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999). 10.1063/1.478523
45. F. A. Evangelista, W. D. Allen, and H. F. Schaefer III, J. Chem. Phys. 127, 024102 (2007). 10.1063/1.2743014 (Pubitemid 47114632)
46. 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)
47. K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 132, 154105 (2010). 10.1063/1.3376053
48. S. Das, D. Mukherjee, and M. Kllay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
49. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407 (Pubitemid 41417640)
50. M. Hanrath, Chem. Phys. Lett. 420, 426 (2006). 10.1016/j.cplett.2006.01. 014 (Pubitemid 43336396)
51. M. Hanrath, Theor. Chem. Acc. 121, 187 (2008). 10.1007/s00214-008-0464-1
52. U. S. Mahapatra and S. Chattopadhyay, J. Chem. Phys. 133, 074102 (2010). 10.1063/1.3467899
53. L. Kong, Int. J. Quantum Chem. 109, 441 (2009). 10.1002/qua.21822
54. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Headgordon, Chem. Phys. Lett. 157, 479 (1989). 10.1016/S0009-2614(89)87395-6
55. J. F. Stanton, Chem. Phys. Lett. 281, 130 (1997); 10.1016/S0009-2614(97) 01144-5
56. J. F. Stanton and J. Gauss, J. Chem. Phys. 103, 1064 (1995); 10.1063/1.469817
57. J. F. Stanton and J. Gauss, Theor. Chim. Acta 93, 303 (1996). 10.1007/BF01127508
58. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998). 10.1063/1.475961
59. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5255 (1998). 10.1063/1.475962
60. 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
61. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 108, 5243 (1998). 10.1063/1.475961
62. S. R. Gwaltney and M. Head-Gordon, Chem. Phys. Lett. 323, 21 (2000). 10.1016/S0009-2614(00)00423-1
63. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000); 10.1063/1.1286597
64. S. R. Gwaltney and M. Head-Gordon, J. Chem. Phys. 115, 2014 (2001); 10.1063/1.1383589 (Pubitemid 32742758)
65. S. R. Gwaltney, E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002). 10.1016/S0009-2614(02)00020-9
66. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 114, 3919 (2001); 10.1063/1.1346578 (Pubitemid 32255014)
67. S. Hirata, M. Nooijen, I. Grabowski, and R. J. Bartlett, J. Chem. Phys. 115, 3967 (2001). 10.1063/1.1388549 (Pubitemid 32795709)
68. Y. J. Bomble, J. F. Stanton, M. Kallay, and J. Gauss, J. Chem. Phys. 123, 054101 (2005); 10.1063/1.1950567 (Pubitemid 41203873)
69. M. Kllay and J. Gauss, J. Chem. Phys. 123, 214105 (2005). 10.1063/1.2121589 (Pubitemid 41779769)
70. A. G. Taube, R. J. Bartlett, J. Chem. Phys. 128, 044110 (2008); 10.1063/1.2830236 (Pubitemid 351191590)
71. A. G. Taube, R. J. Bartlett, J. Chem. Phys. 128, 044111 (2008). 10.1063/1.2830237 (Pubitemid 351191591)
72. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000); 10.1063/1.481769
73. K. Kowalski and P. Piecuch, J. Chem. Phys. 122, 074107 (2005). 10.1063/1.1848093 (Pubitemid 41042201)
74. P. Piecuch and M. Woch, J. Chem. Phys. 123, 224105 (2005). 10.1063/1.2137318 (Pubitemid 41816305)
75. K. Kowalski and P. D. Fan, J. Chem. Phys. 130, 084112 (2009). 10.1063/1.3076138
76. A. Balkov and R. J. Bartlett, J. Chem. Phys. 101, 8972 (1994). 10.1063/1.468025
77. X. Li and J. Paldus, J. Chem. Phys. 124, 034112 (2006). 10.1063/1.2151893 (Pubitemid 43133755)
78. O. Demel and J. Pittner, J. Chem. Phys. 124, 144112 (2006). 10.1063/1.2192508
79. K. Bhaskaran-Nair, O. Demel, and J. Pittner, J. Chem. Phys. 129, 184105 (2008). 10.1063/1.3006401
80. K. Kowalski and P. Piecuch, J. Mol. Struct. (THEOCHEM) 547, 191 (2001). 10.1016/S0166-1280(01)00470-5 (Pubitemid 32674823)
81. K. Kowalski and P. Piecuch, Mol. Phys. 102, 2425 (2004). 10.1080/00268970412331292867 (Pubitemid 40015604)
82. J. Pittner and P. Piecuch, Mol. Phys. 107, 1209 (2009). 10.1080/00268970902824235
83. F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer III, J. Chem. Phys. 132, 074107 (2010). 10.1063/1.3305335
84. J. S. Arponen, Ann. Phys. (N.Y.) 151, 311 (1983). 10.1016/0003-4916(83) 90284-1
85. J. S. Arponen, R. F. Bishop, and E. Pajanne, Phys. Rev. A 36, 2519 (1987); 10.1103/PhysRevA.36.2519
86. J. S. Arponen, R. F. Bishop, and E. Pajanne, Phys. Rev. A 36, 2539 (1987); 10.1103/PhysRevA.36.2519
87. R. F. Bishop, J. Arponen, and E. J. Pajanne, in Aspects of Many-Body Effects in Molecules and Extended Systems., Lecture Notes in Chemistry, edited by, D. Mukherjee, (Springer, Berlin, 1989), Vol. 50, p. 79;
88. R. F. Bishop and J. Arponen, Int. J. Quantum Chem. Symp. 24, 197 (1990). 10.1002/qua.560382421
89. S. Pal, Phys. Rev. A 33, 2240 (1986); 10.1103/PhysRevA.33.2240
90. S. Pal, Phys. Rev. A 34, 2682 (1986); 10.1103/PhysRevA.34.2682
91. N. Vaval, K. B. Ghose, and S. Pal, J. Chem. Phys. 101, 4914 (1994). 10.1063/1.467413
92. P. G. Szalay, M. Nooijen, and R. J. Bartlett, J. Chem. Phys. 103, 281 (1995). 10.1063/1.469641
93. T. Van Voorhis and M. Head-Gordon, Chem. Phys. Lett. 330, 585 (2000). 10.1016/S0009-2614(00)01137-4
94. E. F. C. Byrd, T. Van Voorhis, and M. Head-Gordon, J. Phys. Chem. B 106, 8070 (2002). 10.1021/jp020255u (Pubitemid 35382911)
95. P. Piecuch, R. J. Bartlett, Adv. Quantum Chem. 34, 295 (1999); 10.1016/S0065-3276(08)60534-1
96. P. Piecuch, K. Kowalski, P.-D. Fan, and I. S. O. Pimienta, in Advanced Topics in Theoretical Chemical Physics, Progress in Theoretical Chemistry and Physics, Vol. 12, edited by, J. Maruani, R. Lefebvre, and, E. Brndas, (Kluwer, Dordrecht, 2003), pp. 119206.
97. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989). 10.1063/1.456069
98. E. A. Salter and R. J. Bartlett, J. Chem. Phys. 90, 1767 (1989). 10.1063/1.456070
99. H. Koch, P. Jrgensen, J. Chem. Phys. 93, 3333 (1990). 10.1063/1.458814
100. E. Apra, R. Harrison, W. A. de Jong, A. Rendell, V. Tipparaju, S. S. Xantheas, and R. Olsen, in Proc. of the ACM/IEEE Supercomp. Conf., 2009, pp. 66:1-66:7.
101. H. Meiner and E. O. Steinborn, Int. J. Quantum Chem. 61, 777 (1997). 10.1002/(SICI)1097-461X(1997)61:5777::AID-QUA53.0.CO;2-T
102. H. Meiner and J. Paldus, J. Chem. Phys. 113, 2594 (2000); 10.1063/1.1305321
103. H. Meiner and J. Paldus, J. Chem. Phys. 113, 2612 (2000); 10.1063/1.1305322
104. H. Meiner and J. Paldus, J. Chem. Phys. 113, 2622 (2000). 10.1063/1.1305323
105. X. Li and J. Paldus, J. Chem. Phys. 132, 114103 (2010). 10.1063/1.3354947
106. F. A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010). 10.1063/1.3456546
107. K. Bhaskaran -Nair, O. Demel. J. mydke, and J. Pittner, J. Chem. Phys. 134, 154106 (2011). 10.1063/1.3573373