A spin-adapted size-extensive state-specific multi-reference perturbation theory. I. Formal developments

Journal of Chemical Physics

Volumn 136, Issue 2, 2012, Pages

  Mao, Shuneng ^a   Cheng, Lan ^a,c   Liu, Wenjian ^a   Mukherjee, Debashis ^b  

^a PEKING UNIVERSITY   (China)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

^c JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE; CONFIGURATION-STATE FUNCTIONS; COUPLED CLUSTERS; FORMAL DEVELOPMENT; MODEL SPACES; MOLECULAR STATE; MULTI REFERENCE; OPEN-SHELL; PARTITIONING STRATEGIES; PERTURBATION THEORY; QUASI-LINEARIZATION; RAYLEIGH; REFERENCE FUNCTIONS; SECOND ORDER PERTURBATION THEORY; VIRTUAL FUNCTIONS; WORKING EQUATIONS;

PHYSICAL CHEMISTRY; PHYSICS;

PERTURBATION TECHNIQUES;

EID: 84858749090     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3672083     Document Type: Article

References (164)

1. J. ek, J. Chem. Phys. 45, 4256 (1966), 10.1063/1.1727484
2. J. ek, Adv. Chem. Phys. 14, 35 (1969); 10.1002/SERIES2007
3. J. Paldus and J. ek, Adv. Quantum Chem. 9, 105 (1975); 10.1016/S0065-3276(08)60040-4
4. R. J. Bartlett, J. Phys. Chem. 93, 1697 (1989); 10.1021/j100342a008
5. R. J. Bartlett, in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995);
6. M. Kllay and P. R. Surjn, J. Chem. Phys. 115, 2945 (2001); 10.1063/1.1383290 (Pubitemid 32796736)
7. M. Kllay, J. Gauss and P. G. Szalay, J. Chem. Phys. 119, 2991 (2003); 10.1063/1.1589003
8. M. Kllay and J. Gauss, J. Chem. Phys. 121, 9257 (2004). 10.1063/1.1805494 (Pubitemid 40001690)
9. G. E. Scuseria, and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988); 10.1016/0009-2614(88)80110-6
10. N. Oliphant, and L. Adamowicz, J. Chem. Phys. 94, 1229 (1991); 10.1063/1.460031
11. N. Oliphant, and L. Adamowicz, J. Chem. Phys. 96, 3739 (1992); 10.1063/1.461878
12. P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 99, 1875 (1993); 10.1063/1.466179
13. J. D. Watts, in Computational Chemistry: Reviews of Current Trends, edited by, J. Leszczynski, (World Scientific, Singapore, 2001), Vol. 7, p. 89, and references therein;
14. H. Koch, O. Christiansen O, P. Jrgensen, A. Sanchez de Mers, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997); 10.1063/1.473322
15. X. Li, and J. Paldus, J. Chem. Phys. 107, 6257 (1997); 10.1063/1.474289
16. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999); 10.1063/1.478517
17. V. V. Ivanov, and L. Adamowicz, J. Chem. Phys. 112, 9258 (2000); 10.1063/1.481547
18. P. Piecuch, Mol. Phys. 108, 2987 (2010). 10.1080/00268976.2010.522608
19. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985); 10.1063/1.449067
20. 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
21. S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 108, 9221 (1998). 10.1063/1.476376
22. K. Kowalski and P. Piecuch, J. Chem. Phys. 113, 18 (2000); 10.1063/1.481769
23. P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musial, Comput. Phys. Commun. 149, 71 (2002). 10.1016/S0010-4655(02)00598-2 (Pubitemid 35214501)
24. P. Piecuch, K. Kowalski, I. Pimienta, and S. A. Kucharski, in Low-Lying Potential Energy Surfaces, edited by, M. R. Hoffmann, and, K. G. Dyall, (ACS Symposium Series No. 828, Washington, DC, 2002) and references therein;
25. P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. Mcguire, Int. Rev. Phys. Chem. 21, 527 (2002); 10.1080/0144235021000053811
26. M. J. Mcguire and P. Piecuch, J. Am. Chem. Soc. 127, 2608 (2005). 10.1021/ja044734d (Pubitemid 40330929)
27. B. J. Moss and W. A. Goddard III, J. Chem. Phys. 63, 3523 (1975); 10.1063/1.431791
28. E. A. Carter and W. A. Goddard III, J. Chem. Phys. 88, 1752 (1988). 10.1063/1.454099
29. A. Balkova and R. J. Bartlett, J. Chem. Phys. 101, 8972 (1994); 10.1063/1.468025
30. M. Merchn, R. Gonzlez-Luque, and I. Nebot-Gil, J. Chem. Phys. 93, 495 (1990); 10.1063/1.459549
31. T. D. Crawford, E. Kraka, J. F. Stanton, D. Cremer, J. Chem. Phys. 114, 10638 (2001); 10.1063/1.1373433 (Pubitemid 32611157)
32. T. V. Voorhis and M. Head-Gordon, J. Chem. Phys. 115, 7814 (2001). 10.1063/1.1406536 (Pubitemid 33073691)
33. D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Mol. Phys. 30, 1861 (1975); 10.1080/00268977500103351
34. D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Mol. Phys. 33, 955 (1977); 10.1080/00268977700100871
35. I. Lindgren, Int. J. Quant. Chem. 14 (S12), 33 (1978); 10.1002/qua.560140804
36. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982); 10.1063/1.444231
37. W. Kutzelnigg, J. Chem. Phys. 80, 822 (1984); 10.1063/1.446736
38. A. Haque, D. Mukherjee, J. Chem. Phys. 80, 5058 (1984); 10.1063/1.446574
39. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987); 10.1016/0370-1573(87)90073-1
40. D. Sinha, S. K. Mukhopadhyay, D. Mukherjee, Chem. Phys. Let. 129, 369 (1986); 10.1016/0009-2614(86)80361-X
41. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 291 (1989); 10.1016/S0065-3276(08)60629-2
42. D. E. Barnholdt and R. J. Bartlett, Adv. Quantum Chem. 34, 271 (1999). 10.1016/S0065-3276(08)60533-X
43. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
44. B. Jeziorski, J. Paldus, J. Chem. Phys. 88, 5673 (1988); 10.1063/1.454528
45. J. Paldus, J. Pylypow, and B. Jeziorski, in Quantum Chemistry, Lecture Notes in Chemistry, Vol. 52, edited by, U. Kaldor, (Springer, Berlin, 1989);
46. A. Balkova, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta. 80, 335 (1991); 10.1007/BF01117417
47. S. A. Kucharski, A. Balkova, P. G. Szalay, and R. J. Bartlett, J. Chem. Phys. 97, 4289 (1992). 10.1063/1.463931
48. T. H. Schucan and H. A. Weidenmüller, Ann. Phys. (NY) 73, 108 (1972). 10.1016/0003-4916(72)90315-6
49. G. Hose and U. Kaldor, J. Phys. B: At. Mol. Opt. Phys. 12, 3827 (1979); 10.1088/0022-3700/12/23/012
50. U. Kaldor, Theor. Chim. Acta 80, 427 (1991). 10.1007/BF01119664
51. D. Mukherjee, Chem. Phys. Lett. 125, 207 (1986); 10.1016/0009-2614(86) 87050-6
52. D. Mukherjee, Int. J. Quant. Chem. S20, 409 (1986); 10.1002/qua.560300737
53. D. Mukherjee, Condensed Matter Theories, edited by, J. Arponen, R. F. Bishop, and, M. Manninen, (Plenum, New York, 1988).
54. D. Mukhopadhyay and D. Mukherjee, Chem. Phys. Lett. 163, 171 (1989); 10.1016/0009-2614(89)80030-2
55. D. Mukhopadhyay and D. Mukherjee, Chem. Phys. Lett. 177, 441 (1991); 10.1016/0009-2614(91)85080-G
56. D. Mukhopadhyay and D. Mukherjee, in Applied Many-Body Methods in Spectroscopy and Electronic Structure, edited by, D. Mukherjee, (Plenum, New York, 1992).
57. N. Bera, S. Ghosh, D. Mukherjee, and S. Chattopadhyay, J. Phys. Chem. A 109, 11462 (2005). 10.1021/jp053633e (Pubitemid 43081375)
58. M. Nooijen, K. R. Shamsundar, and D. Mukherjee, Mol. Phys. 103, 2277 (2005). 10.1080/00268970500083952 (Pubitemid 41647964)
59. U. Kaldor, Phys. Rev. A 38, 6013 (1988); 10.1103/PhysRevA.38.6013
60. S. Berkovic and U. Kaldor, Chem. Phys. Lett. 199, 42 (1992). 10.1016/0009-2614(92)80046-E
61. R. Chaudhuri, D. Mukherjee, and M. D. Prasad, in Aspects of Many-body Effects in Molecules and Extended Systems, edited by, D. Mukherjee, (Springer Verlag, 1989).
62. B. Kirtman, J. Chem. Phys. 75, 798 (1981); 10.1063/1.442123
63. J. P. Malrieu, Ph Durand, and J. P. Daudey, J. Phys. A: Math. Gen. 18, 809 (1985); 10.1088/0305-4470/18/5/014
64. Ph Durand and J. P. Malrieu, Adv. Chem. Phys. 67, 321 (1987), and references therein. 10.1002/SERIES2007
65. M. R. Hoffmann, Chem. Phys. Lett. 195, 127 (1992); 10.1016/0009-2614(92) 86124-Z
66. M. R. Hoffmann, Chem. Phys. Lett. 210, 193 (1993); 10.1016/0009-2614(93) 89123-Y
67. M. R. Hoffmann, J. Chem. Phys. 100, 6125 (1996); 10.1021/jp952753r
68. Y. G. Khait and M. R. Hoffmann, J. Chem. Phys. 108, 8317 (1998). 10.1063/1.476260
69. D. Mukhopadhyay, B. Datta, and D. Mukherjee, Chem. Phys. Lett. 197, 236 (1992); 10.1016/0009-2614(92)85761-X
70. B. Datta, R. K. Chaudhuri and D. Mukherjee, J. Mol. Structure (Theochem) 361, 21 (1996). 10.1016/0166-1280(95)04298-9
71. A. Landau, E. Eliav, Y. Ishikawa, and U. Kaldor, J. Chem. Phys. 113, 9905 (2000); 10.1063/1.1323258 (Pubitemid 32076884)
72. A. Landau, E. Eliav, and U. Kaldor, Adv. Quantum Chem. 39, 171 (2001); 10.1016/S0065-3276(05)39011-3 (Pubitemid 33804518)
73. E. Eliav, M. J. Vikass, Y. Ishikawa, and U. Kaldor, J. Chem. Phys. 122, 224113 (2005). 10.1063/1.1929727 (Pubitemid 40844864)
74. M. G. Sheppard and K. F. Freed, J. Chem. Phys. 75, 4525 (1981). 10.1063/1.442620
75. J. P. Finley, K. F. freed, M. F. Ardent, and R. L. Graham, J. Chem. Phys. 102, 1306 (1995), and references therein; 10.1063/1.468919
76. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, Phys. Rev. 54, 343 (1996). 10.1103/PhysRevA.54.343
77. K. Andersson, P.. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Chem. Phys. 94, 5483 (1990); 10.1021/j100377a012
78. K. Andersson, P.. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992). 10.1063/1.462209
79. K. Hirao, Chem. Phys. Lett. 190, 374 (1992); 10.1016/0009-2614(92)85354-D
80. K. Hirao, Int. J. Quant. Chem. S26, 517 (1992); 10.1002/qua.560440847
81. Y.-K. Choe, Y. Nakano, and K. Hirao, J. Chem. Phys. 115, 621 (2001). 10.1063/1.1379328 (Pubitemid 32680594)
82. K. Wolinski and P. Pulay, J. Chem. Phys. 90, 3647 (1989). 10.1063/1.456696
83. E. R. Davidson, J. Chem. Phys. 46, 3320 (1967); 10.1063/1.1841219
84. P. M. Kozlowski, E. R. Davidson J. Chem. Phys. 100, 3672 (1994); 10.1063/1.466355
85. P. M. Kozlowski and E. R. Davidson, Chem. Phys. Lett. 222, 615 (1994). 10.1016/0009-2614(94)00402-1
86. R. B. Murphy and R. P. Messmer, J. Chem. Phys. 97, 4170 (1992). 10.1063/1.463992
87. A. Zaitsevskii and J. P. Malrieu, Chem. Phys. Lett. 233, 597 (1995). 10.1016/0009-2614(94)01503-N
88. H. J. Werner, Mol. Phys. 89, 645 (1996). 10.1080/00268979609482499
89. P. Celani and H. J. Werner, J. Chem. Phys. 112, 5546 (2000). 10.1063/1.481132
90. S. Grimme and M. Waletzke, Phys. Chem. Chem. Phys. 2, 2075 (2000). 10.1039/b000177p
91. H. Nakano, J. Chem. Phys. 99, 7983 (1993); 10.1063/1.465674
92. H. Nakano, J. Nakatani, and K. Hirao, J. Chem. Phys. 114, 1133 (2001). 10.1063/1.1332992 (Pubitemid 32136996)
93. B. Huron, J. P. Malrieu, and P. Rancurel, J. Chem. Phys. 58, 5745 (1973); 10.1063/1.1679199
94. R. Cimiraglia, J. Chem. Phys. 83, 1746 (1985). 10.1063/1.449362
95. C. Angeli, R. Cemiraglia, M. Persico, and A. Toniolo, Theor. Chim. Acta 98, 57 (1997); 10.1007/s002140050278 (Pubitemid 127147581)
96. C. Angeli and M. Persico, Theor. Chim. Acta 98, 117 (1997); 10.1007/s002140050278 (Pubitemid 127147581)
97. C. Angeli, R. Cimiraglia, and M. Persico, Theor. Chim. Acta 100, 324 (1998). 10.1007/s002140050393
98. J. M. Rintelman, I. Adamovic, S. Varganov, and M. S. Gordon, J. Chem. Phys. 122, 044105 (2005). 10.1063/1.1817891 (Pubitemid 41047580)
99. P.. Malmqvist, Chem. Phys. Lett. 241, 429 (1995). 10.1016/0009-2614(95) 00663-O
100. H. J. J. van Dam, J. H. van Lenthe, and P. Pulay, Mol. Phys. 9, 431 (1998). 10.1080/002689798169122
101. J. L. Heully and J. P. Daudey, J. Chem. Phys. 88, 1046 (1988). 10.1063/1.454273
102. Y. G. Khait, J. Song, and M. R. Hoffmann J. Chem. Phys. 117, 4133 (2002); 10.1063/1.1497642
103. T. J. Dudley, Y. G. Khait, and M. R. Hoffmann, J. Chem. Phys. 119, 651 (2003). 10.1063/1.1579467
104. E. Rosta and P. R. Surjn, J. Chem. Phys. 116, 878 (2002). 10.1063/1.1427918 (Pubitemid 34091392)
105. P. R. Surjn, Z. Rolik,. Szabados, and D. Khalmi, Ann. Phys. 13, 223 (2004); 10.1002/andp.200310074
106. P. R. Surjn and. Szabados, Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Ldin, edited by, E. J. Brändas, E. S. Kryachko, (Kluwer, Dordrecht, 2004).
107. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, and J.-P. Malrieu, J. Chem. Phys. 114, 10252 (2001); 10.1063/1.1361246 (Pubitemid 32616407)
108. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, Chem. Phys. Lett. 350, 297 (2001); 10.1016/S0009-2614(01)01303-3 (Pubitemid 33628651)
109. C. Angeli, R. Cimiraglia, and J.-P. Malrieu, J. Chem. Phys. 117, 9138 (2002). 10.1063/1.1515317
110. U. S. Mahapatra, B. Datta, B. Bandyopadhyay, and D. Mukherjee, Adv. Quantum Chem. 30, 163 (1998). 10.1016/S0065-3276(08)60507-9
111. U. S. Mahapatra, B. Datta, and D. Mukherjee, Mol. Phys. 94, 157 (1998); 10.1080/002689798168448
112. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Chem. Phys. 110, 6171 (1999); 10.1063/1.478523
113. S. Chattopadhyay, U. S. Mahapatra, and D. Mukherjee, J. Chem. Phys. 111, 3820 (1999). 10.1063/1.479685
114. D. Pahari, S. Chattopadhyay, S. Das and D. Mukherjee, Chem. Phys. Lett. 381, 223 (2003). 10.1016/j.cplett.2003.09.117
115. D. Pahari, S. Chattopadhyay, S. Das, D. Mukherjee, and U. S. Mahapatra, in Theory and Applications of Computational Chemistry: The First 40 Years, ed., C. E. Dytkstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, 581, (Elsevier, Amsterdam, 2005);
116. D. Pahari, P. Ghosh, D. Mukherjee, and S. CHattopadhyay, Theor. Chim. Acta 116, 621 (2006). 10.1007/s00214-006-0108-2 (Pubitemid 44286541)
117. D. Pahari, S. Chattopadhyay, A. Dev, and D. Mukherjee, Chem. Phys. Lett. 386, 307 (2004); 10.1016/j.cplett.2004.01.063
118. S. Chattopadhyay, D. Pahari, D. Mukherjee, and U. S. Mahapatra, J. Chem. Phys. 120, 5968 (2004). 10.1063/1.1650328
119. S. Chattopadhyay, U. S. Mahapatra, B. Datta, and D. Mukherjee, Chem. Phys. Lett. 357, 426 (2002); 10.1016/S0009-2614(02)00534-1
120. S. Chattopadhyay, U. S. Mahapatra, P. Ghosh, and D. Mukherjee, in Low-Lying Potential Energy Surfaces, ed., M. R. Hoffmann, and, K. G. Dyall, (ACS Symposium Series No. 828, Washington, DC) page 109 (2002);
121. S. Chattopadhyay, J. Phys. B: At. Mol. Opt. Phys. 37, 1783 (2004); 10.1088/0953-4075/37/9/002
122. S. Chattopadhyay and U. S. Mahapatra, J. Phys. Chem. A 108, 11664 (2004). 10.1021/jp048638a (Pubitemid 40073478)
123. J. Meller, J. P. Malrieu, and R. Caballol, J. Chem. Phys. 104, 4068 (1996); 10.1063/1.471220
124. J. P. Malrieu, J. P. Daudey, and R. Caballol, J. Chem. Phys. 101, 8908 (1994); 10.1063/1.468083
125. J. Meller, J. P. Malrieu, and J. L. Heully, Chem. Phys. Lett. 244, 440 (1995). 10.1016/0009-2614(95)00959-8
126. S. Das, N. Bera, S. Ghosh, and D. Mukherjee, J. Mol. Structure (Theochem) 771, 79 (2006). 10.1016/j.theochem.2006.03.017
127. J. Mik and I. Huba, in Quantum Systems in Chemistry and Physics: Trends in Methods and Applications, edited by, R. McWeeny, J. Maruani, Y. G. Smeyers, and, S. Wilson, (KA, Dordrecht) (1997);
128. J. Mik, I. Huba, and P. Mach, J. Chem. Phys. 108, 6571 (1998); 10.1063/1.476071
129. I. Huba, J. Pittner, and P. rsky, J. Chem. Phys. 112, 8779 (2000). 10.1063/1.481493
130. J. Pittner, J. Chem. Phys. 118, 10876 (2003). 10.1063/1.1574785
131. M. Hanrath, J. Chem. Phys. 123, 084102 (2005). 10.1063/1.1953407 (Pubitemid 41417640)
132. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 125, 154113 (2005); 10.1063/1.2357923
133. F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 024102 (2007); 10.1063/1.2743014 (Pubitemid 47114632)
134. 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)
135. O. Demel and J. Pittner, J. Chem. Phys. 128, 104108 (2008); 10.1063/1.2832865 (Pubitemid 351399701)
136. O. Demel, K. Bhaskaran-Nair, and J. Pittner, J. Chem. Phys. 133, 134106 (2010). 10.1063/1.3495679
137. E. Prochnow, M. E. Harding, and J. Gauss, J. Chem. Theory Comput. 6, 2339 (2010). 10.1021/ct1002016
138. K. Bhaskaran-Nair, O. Demel, J. Smydke, and J. Pittner, J. Chem. Phys. 129, 184105 (2008); 10.1063/1.3006401
139. F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer, J. Chem. Phys. 132, 074107 (2010); 10.1063/1.3305335
140. K. Bhaskaran-Nair, O. Demel, J. Smydke, and J. Pittner, J. Chem. Phys. 134, 154106 (2011). 10.1063/1.3573373
141. S. Das, D. Mukherjee, and M. Kallay, J. Chem. Phys. 132, 074103 (2010). 10.1063/1.3310288
142. F. A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010); 10.1063/1.3456546
143. S. Das, M. Kallay, and D. Mukherjee, J. Chem. Phys. 133, 234110 (2010). 10.1063/1.3515478
144. E. Prochnow, F. A. Evangelista, H. F. Schaefer, W. D. Allen, and J. Gauss, J. Chem. Phys. 131, 064109 (2009); 10.1063/1.3204017
145. T.-C. Jagau, E. Prochnow, F. A. Evangelista, and J. Gauss, J. Chem. Phys. 132, 144110 (2010). 10.1063/1.3370847
146. L. Kong, Int. J. Quant. Chem. 109, 441 (2009); 10.1002/qua.21822
147. L. Kong, Int. J. Quant. Chem. 110, 2603 (2010). 10.1002/qua.22401
148. U. S. Mahapatra, B. Datta, and D. Mukherjee, J. Phys. Chem. A 103, 1822 (1999); 10.1021/jp9832995
149. P. Ghosh, S. Chattopadhyay, D. Jana, and D. Mukherjee, Int. J. Mol. Sci. 3, 733 (2002). 10.3390/i3060733
150. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992); 10.1007/BF01113244
151. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993); 10.1103/PhysRevA.47.2738
152. P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994). 10.1063/1.467304
153. D. Datta and D. Mukherjee, Int. J. Quantum Chem. 108, 2211 (2008). 10.1002/qua.21738
154. D. Datta and D. Mukherjee, J. Chem. Phys. 131, 044124 (2009). 10.1063/1.3185356
155. D. Datta and D. Mukherjee, J. Chem. Phys. 134, 054122 (2011). 10.1063/1.3537740
156. A. Szabados, J. Chem. Phys. 134, 174113 (2011). 10.1063/1.3585604
157. U. S. Mahapatra, S. Chattopadhyay, and R. K. Chaudhuri, J. Chem. Phys. 129, 024108 (2008); 10.1063/1.2952666
158. U. S. Mahapatra, S. Chattopadhyay, and R. K. Chaudhuri, J. Chem. Phys. 130, 014101 (2009); 10.1063/1.3043364
159. U. S. Mahapatra, S. Chattopadhyay, and R. K. Chaudhuri, J. Comput. Chem. 32, 325 (2011). 10.1002/jcc.21624
160. K. G. Dyall, J. Chem. Phys. 102, 4909 (1995). 10.1063/1.469539
161. S. Mao, L. Cheng, W. Liu, and D. Mukherjee, J. Chem. Phys. 136, 024106 (2012). 10.1063/1.3672085
162. A. Zaitsevskii and J. P. Malrieu, Chem. Phys. Lett. 250, 366 (1996); 10.1016/0009-2614(96)00020-6
163. A. Zaitsevskii and J. P. Malrieu, Theor. Chim. Acta 96, 269 (1997). 10.1007/s002140050230 (Pubitemid 127133156)
164. E. R. Davidson, L. E. Nitzche, and L. E. McMurchie, Chem. Phys. Lett. 62, 467 (1979). 10.1016/0009-2614(79)80742-3