An explicitly spin-free compact open-shell coupled cluster theory using a multireference combinatoric exponential ansatz: Formal development and pilot applications

Journal of Chemical Physics

Volumn 131, Issue 4, 2009, Pages

  Datta, Dipayan ^a   Mukherjee, Debashis ^a  

^a DEPARTMENT OF MATERIALS SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BIRADICALS; CLOSED SHELLS; CLUSTER EXPANSION; CLUSTER OPERATOR; CONFIGURATION STATE FUNCTIONS; COUPLED CLUSTERS; COUPLED-CLUSTER THEORY; EFFECTIVE HAMILTONIAN; FORMAL DEVELOPMENT; FREE CLUSTERS; FULL CI; IONIZATION ENERGIES; MODEL FUNCTIONS; MODEL SPACES; MOLECULAR CATIONS; MULTI REFERENCE; NEUTRAL MOLECULES; OPEN-SHELL; OPEN-SHELL STATE; OPEN-SHELL SYSTEMS; ORBITALS; PARTICLE EXCITATIONS; PILOT APPLICATIONS; SPIN-ORBITALS; STATE ENERGY; VALENCE ORBITALS; WAVE OPERATORS;

BENCHMARKING; COMPUTER SCIENCE; HAMILTONIANS; QUANTUM THEORY; SHELLS (STRUCTURES); SPIN DYNAMICS;

MATHEMATICAL OPERATORS;

EID: 68249105454     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3185356     Document Type: Article

References (99)

1. F. Coester, Nucl. Phys. 0029-5582 7, 421 (1958); 10.1016/0029-5582(58) 90280-3 F. Coester and H. Kümmel, Nucl. Phys. 17, 477 (1960). 10.1016/0029-5582(60)90140-1
2. J. Čížek, J. Chem. Phys. 0021-9606 45, 4256 (1966); 10.1063/1.1727484 J. Čížek, Adv. Chem. Phys. 0065-2385 14, 35 (1969); 10.1002/9780470143599.ch2 J. Čížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971). 10.1002/qua.560050402
3. R. J. Bartlett, in Modern Electronic Structure Theory, Advanced Series in Physical Chemistry, edited by, D. R. Yarkony, (World Scientific, Singapore, 1995), Vol. 2.
4. T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry, edited by, K. B. Lipkowitz, and, D. B. Boyd, (Wiley, New York, 2000), Vol. 14.
5. R. J. Bartlett and M. Musial, Rev. Mod. Phys. 79, 291 (2007). 10.1103/RevModPhys.79.291 (Pubitemid 46346056)
6. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 75, 1284 (1981). 10.1063/1.442131
7. G. E. Scuseria, T. J. Lee, and H. F. Schaefer III, Chem. Phys. Lett. 0009-2614 130, 236 (1986); 10.1016/0009-2614(86)80461-4 G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988). 10.1063/1.455269
8. J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 94, 4334 (1991). 10.1063/1.460620
9. J. Noga and R. J. Bartlett, J. Chem. Phys. 0021-9606 86, 7041 (1987); 10.1063/1.452353 J. D. Watts and R. J. Bartlett, J. Chem. Phys. 0021-9606 93, 6104 (1990); 10.1063/1.459002 G. E. Scuseria and H. F. Schaefer III, Chem. Phys. Lett. 152, 382 (1988). 10.1016/0009-2614(88)80110-6
10. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 81, 5906 (1984). 10.1063/1.447591
11. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 4041 (1985). 10.1063/1.449067
12. J. Noga, R. J. Bartlett, and M. Urban, Chem. Phys. Lett. 134, 126 (1987). 10.1016/0009-2614(87)87107-5
13. 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
14. S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 0021-9606 97, 4282 (1992); 10.1063/1.463930 R. J. Bartlett, J. W. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 0009-2614 165, 513 (1990); 10.1016/0009-2614(90)87031-L N. Oliphant and L. Adamowicz, J. Chem. Phys. 95, 6645 (1991). 10.1063/1.461534
15. M. K̀llay and P. Surj̀n, J. Chem. Phys. 0021-9606 113, 1359 (2000); 10.1063/1.481925 M. K̀llay and P. Surj̀n, J. Chem. Phys. 115, 2945 (2001). 10.1063/1.1383290
16. J. Olsen, J. Chem. Phys. 113, 7140 (2000). 10.1063/1.1290005 (Pubitemid 32021211)
17. S. Hirata and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 321, 216 (2000); 10.1016/S0009-2614(00)00387-0 S. Hirata, J. Phys. Chem. A 107, 9887 (2003). 10.1021/jp034596z
18. M. Nooijen and V. Lotrich, J. Chem. Phys. 113, 4549 (2000). 10.1063/1.1288912 (Pubitemid 30936505)
19. M. Nooijen and V. Lotrich, J. Mol. Struct.: THEOCHEM 547, 253 (2001). 10.1016/S0166-1280(01)00475-4
20. N. Oliphant and L. Adamowicz, J. Chem. Phys. 0021-9606 94, 1229 (1991); 10.1063/1.460031 N. Oliphant and L. Adamowicz, J. Chem. Phys. 0021-9606 96, 3739 (1992); 10.1063/1.461878 P. Piecuch, N. Oliphant, and L. Adamowicz, J. Chem. Phys. 0021-9606 99, 1875 (1993); 10.1063/1.466179 P. Piecuch and L. Adamowicz, J. Chem. Phys. 0021-9606 100, 5792 (1994); 10.1063/1.467143 K. B. Ghose, P. Piecuch, and L. Adamowicz, J. Chem. Phys. 0021-9606 103, 9331 (1995); 10.1063/1.469993 K. Kowalski and P. Piecuch, J. Chem. Phys. 115, 643 (2001). 10.1063/1.1378323
21. P. Piecuch, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 110, 6103 (1999); 10.1063/1.478517 P. Piecuch, K. Kowalski, I. Pimienta, and S. A. Kucharski, Low-Lying Potential Energy Surfaces, ACS Symposium Series No. 828, edited by, M. R. Hoffmann, and, K. G. Dyall, (American Chemical Society, Washington, DC, 2002).
22. X. Li and J. Paldus, J. Chem. Phys. 0021-9606 107, 6257 (1997); 10.1063/1.474289 X. Li and J. Paldus, J. Chem. Phys. 108, 637 (1998). 10.1063/1.475425
23. K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 113, 18 (2000); 10.1063/1.481769 P. Piecuch, K. Kowalski, I. S. O. Pimienta, and M. J. McGuire, Int. Rev. Phys. Chem. 0144-235X 21, 527 (2002); 10.1080/0144235021000053811 K. Kowalski and P. Piecuch, J. Chem. Phys. 0021-9606 115, 2966 (2001); 10.1063/1.1386794 K. Kowalski and P. Piecuch, J. Chem. Phys. 122, 074107 (2005). 10.1063/1.1848093
24. P. Piecuch and M. Woch, J. Chem. Phys. 0021-9606 123, 224105 (2005); 10.1063/1.2137318 P. Piecuch, M. Woch, J. R. Gour, and A. Kinal, Chem. Phys. Lett. 418, 467 (2006). 10.1016/j.cplett.2005.10.116
25. M. Woch, J. R. Gour, and P. Piecuch, J. Phys. Chem. A 1089-5639 111, 11359 (2007); 10.1021/jp072535l Y. Ge, M. S. Gordon, P. Piecuch, M. Woch, and J. R. Gour, J. Phys. Chem. A 112, 11873 (2008). 10.1021/jp806029z
26. J. P. Malrieu, Ph. Durand, and J. P. Daudey, J. Phys. A 0305-4470 18, 809 (1985); 10.1088/0305-4470/18/5/014 Ph. Durand and J. P. Malrieu, Adv. Chem. Phys. 67, 321 (1987). 10.1002/9780470142936.ch6
27. I. Lindgren, Int. J. Quantum Chem., Quantum Chem. Symp. 12, 33 (1978).
28. I. Lindgren and D. Mukherjee, Phys. Rep. 151, 93 (1987). 10.1016/0370-1573(87)90073-1
29. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989).
30. D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Mol. Phys. 0026-8976 30, 1861 (1975); 10.1080/00268977500103351 D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Mol. Phys. 0026-8976 33, 955 (1977); 10.1080/00268977700100871 D. Mukherjee, R. K. Moitra, and A. Mukhopadhyay, Pramana 12, 203 (1979). 10.1007/BF02846388
31. A. Haque and D. Mukherjee, J. Chem. Phys. 80, 5058 (1984). 10.1063/1.446574
32. W. Kutzelnigg, D. Mukherjee, and S. Koch, J. Chem. Phys. 0021-9606 87, 5902 (1987); 10.1063/1.453513 D. Mukherjee, W. Kutzelnigg, and S. Koch, J. Chem. Phys. 0021-9606 87, 5911 (1987); 10.1063/1.453514 S. Koch and D. Mukherjee, Chem. Phys. Lett. 145, 321 (1988). 10.1016/0009-2614(88)80015-0
33. D. Sinha, S. K. Mukhopadhyay, M. D. Prasad, and D. Mukeherjee, Chem. Phys. Lett. 0009-2614 125, 213 (1986); 10.1016/0009-2614(86)87051-8 S. Pal, M. Rittby, R. J. Bartlett, D. Sinha, and D. Mukherjee, Chem. Phys. Lett. 0009-2614 137, 273 (1987); 10.1016/0009-2614(87)80218-X S. Pal, M. Rittby, R. J. Bartlett, D. Sinha, and D. Mukherjee, J. Chem. Phys. 88, 4357 (1988). 10.1063/1.453795
34. U. Kaldor, J. Comput. Phys. 8, 488 (1987).
35. A. Haque and U. Kaldor, Chem. Phys. Lett. 120, 261 (1989). 10.1016/0009-2614(85)87054-8
36. S. Pal, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 0009-2614 160, 212 (1989); 10.1016/0009-2614(89)87584-0 M. Musial and R. J. Bartlett, J. Chem. Phys. 121, 1670 (2004). 10.1063/1.1765096
37. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981). 10.1103/PhysRevA.24.1668
38. W. D. Laidig, P. Saxe, and R. J. Bartlett, J. Chem. Phys. 86, 887 (1987). 10.1063/1.452291
39. B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988). 10.1063/1.454528
40. L. Meissner, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 0021-9606 91, 6187 (1989); 10.1063/1.457437 L. Meissner and R. J. Bartlett, J. Chem. Phys. 92, 561 (1990). 10.1063/1.458406
41. J. Paldus, L. Pylypow, and B. Jeziorski, in Many-body Methods in Quantum Chemistry, Lecture Notes in Chemistry Vol. 52, edited by, U. Kaldor, (Springer-Verlag, Berlin, 1989), p. 151.
42. P. Piecuch and J. Paldus, Theor. Chim. Acta 0040-5744 83, 69 (1992); 10.1007/BF01113244 P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994). 10.1063/1.467304
43. A. Balkov̀, S. A. Kucharski, L. Meissner, and R. J. Bartlett, Theor. Chim. Acta 80, 335 (1991). 10.1007/BF01117417
44. H. J. Monkhorst, Int. J. Quantum Chem. S11, 421 (1977).
45. D. Mukherjee and P. K. Mukherjee, Chem. Phys. Lett. 39, 325 (1979).
46. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A 28, 1217 (1983). 10.1103/PhysRevA.28.1217
47. S. Ghosh, D. Mukherjee, and S. N. Bhattacharya, Mol. Phys. 43, 173 (1981); 10.1080/00268978100101261 S. Ghosh, D. Mukherjee, and S. N. Bhattacharya, Proc. Indian Acad. Sci. 93, 947 (1984).
48. H. Koch and P. Jørgensen, J. Chem. Phys. 0021-9606 93, 3333 (1990); 10.1063/1.458814 H. Koch, R. Kobayashi, A. Sanchex de Mears, and P. Jørgensen, J. Chem. Phys. 100, 4993 (1994). 10.1063/1.466321
49. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. 0020-7608 S18, 255 (1984); 10.1002/qua.560260826 J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 0021-9606 98, 7029 (1993); 10.1063/1.464746 J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994). 10.1063/1.468022
50. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 102, 6735 (1995). 10.1063/1.469147
51. M. Nooijen, J. Chem. Phys. 104, 2638 (1996). 10.1063/1.470988
52. A. I. Krylov, Chem. Phys. Lett. 0009-2614 338, 375 (2001); 10.1016/S0009-2614(01)00287-1 A. I. Krylov and C. D. Sherill, J. Chem. Phys. 0021-9606 116, 3194 (2002); 10.1063/1.1445116 S. V. Levchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 120, 175 (2004); 10.1063/1.1630018 S. V. Levchenko and A. I. Krylov, Acc. Chem. Res. 39, 83 (2006). 10.1021/ar0402006
53. J. R. Gour, P. Piecuch, and M. Woch, J. Chem. Phys. 0021-9606 123, 134113 (2005); 10.1063/1.2042452 J. R. Gour and P. Piecuch, J. Chem. Phys. 125, 234107 (2006). 10.1063/1.2409289
54. Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, and H. Nakatsuji, J. Chem. Phys. 126, 164111 (2007). 10.1063/1.2723121 (Pubitemid 46685441)
55. M. Rittby and R. J. Bartlett, J. Phys. Chem. 92, 3033 (1988). 10.1021/j100322a004
56. G. E. Scuseria, Chem. Phys. Lett. 176, 27 (1991). 10.1016/0009-2614(91) 90005-T
57. T. J. Lee and D. Jayatilaka, Chem. Phys. Lett. 0009-2614 201, 1 (1993); 10.1016/0009-2614(93)85024-I D. Jayatilaka and T. J. Lee, J. Chem. Phys. 98, 9734 (1993). 10.1063/1.464352
58. C. L. Janssen and H. F. Schaefer III, Theor. Chem. Acc. 79, 1 (1991). 10.1007/BF01113327
59. X. Li and J. Paldus, J. Chem. Phys. 101, 8812 (1994); 10.1063/1.468074 Recent Advances in Computational Chemistry, edited by, R. J. Bartlett, (World Scientific, Singapore, 1997), Vol. 3.
60. H. Nakatsuji and K. Hirao, J. Chem. Phys. 0021-9606 68, 2053 (1978); 10.1063/1.436028 H. Nakatsuji, Chem. Phys. Lett. 67, 329 (1979). 10.1016/0009-2614(79)85172-6
61. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993). 10.1063/1.465990
62. P. Neogrády, M. Uraban, and I. Hubač, J. Chem. Phys. 100, 3706 (1994). 10.1063/1.466359
63. P. G. Szalay and J. Gauss, J. Chem. Phys. 107, 9028 (1997). 10.1063/1.475220
64. M. Heckert, O. Heun, J. Gauss, and P. G. Szalay, J. Chem. Phys. 124, 124105 (2006). 10.1063/1.2179070
65. D. Jana, B. Bandyopadhyay, and D. Mukherjee, Theor. Chem. Acc. 1432-881X 102, 317 (1999); D. Jana, U. S. Mahapatra, and D. Mukherjee, Int. J. Mol. Sci. 3, 550 (2002). 10.3390/i3050550
66. D. Jana and D. Mukherjee, J. Chem. Phys. 122, 234101 (2005). 10.1063/1.1935509 (Pubitemid 41134490)
67. D. Jana, D. Datta, and D. Mukherjee, Chem. Phys. 329, 290 (2006). 10.1016/j.chemphys.2006.08.025
68. D. Jana, U. S. Mahapatra, and D. Mukherjee, Chem. Phys. Lett. 353, 100 (2002). 10.1016/S0009-2614(01)01500-7
69. D. Datta and D. Mukherjee, Int. J. Quantum Chem. 108, 2211 (2008). 10.1002/qua.21738
70. B. Jeziorski, J. Paldus, and P. Jankowski, Int. J. Quantum Chem. 56, 129 (1995). 10.1002/qua.560560302
71. M. Nooijen and R. J. Bartlett, J. Chem. Phys. 0021-9606 104, 2652 (1996). 10.1063/1.471010
72. D. J. Thouless, Nucl. Phys. 21, 225 (1960). 10.1016/0029-5582(60)90048-1
73. C. Bloch, Nucl. Phys. 6, 329 (1958). 10.1016/0029-5582(58)90116-0
74. D. Mukhopadhyay, R. Chaudhuri, and D. Mukherjee, Chem. Phys. Lett. 172, 515 (1990). 10.1016/0009-2614(90)80149-8
75. D. Mukherjee and A. Zaitsevskii, Chem. Phys. Lett. 233, 605 (1995). 10.1016/0009-2614(94)01507-R
76. B. H. Brandow, Phys. Rev. 0031-899X 152, 863 (1966); 10.1103/PhysRev.152. 863 B. H. Brandow, Ann. Phys. 57, 214 (1970). 10.1016/0003-4916(70)90277-0
77. R. W. Jones and F. Mohling, Nucl. Phys. A 0375-9474 151, 420 (1970); 10.1016/0375-9474(70)90290-3 R. W. Jones, F. Mohling, and R. L. Becker, Nucl. Phys. A 220, 45 (1974). 10.1016/0375-9474(74)90752-0
78. M. D. Prasad, S. Pal, and D. Mukherjee, J. Chem. Soc., Faraday Trans. 2 78, 1743 (1982). 10.1039/f29827801743
79. D. Mukherjee and W. Kutzelnigg, Chem. Phys. Lett. 397, 174 (2004). 10.1016/j.cplett.2004.08.100
80. M. Nooijen, Phys. Rev. Lett. 84, 2108 (2000). 10.1103/PhysRevLett.84.2108
81. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
82. D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995). 10.1063/1.470645
83. EMSL Gaussian basis set available in the website www.emsl.pnl.gov/forms/ basisform.html.
84. C. W. Bauschlicher, Jr., S. R. Langhoff, P. R. Taylor, N. C. Handy, and P. J. Knowles, J. Chem. Phys. 85, 1469 (1986). 10.1063/1.451238
85. X. Li and J. Paldus, J. Chem. Phys. 102, 8897 (1995). 10.1063/1.468943
86. X. Li and J. Paldus, Mol. Phys. 94, 41 (1998). 10.1080/002689798168330
87. X. Li and J. Paldus, Int. J. Quantum Chem. 70, 65 (1998). 10.1002/(SICI)1097-461X(1998)70:1<65::AID-QUA4>3.0.CO;2-3
88. J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys. 98, 8718 (1993). 10.1063/1.464480
89. e, and the total energies for the ground state (X +2) of BeH radical using various methods at several internuclear distances.
90. C. W. Bauschlicher, Jr. and P. R. Taylor, J. Chem. Phys. 86, 5600 (1987). 10.1063/1.452535
91. I. Berente, P. G. Szalay, and J. Gauss, J. Chem. Phys. 117, 7872 (2002). 10.1063/1.1506916 (Pubitemid 35355049)
92. J. Pitarch-Ruiz, J. Sánchez-Marin, A. M. Velasco, and I. Martin, J. Chem. Phys. 129, 054310 (2008). 10.1063/1.2953584
93. P. O. Widmark, P. A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990). 10.1007/BF01120130
94. Y. Ohtsuka and H. Nakatsuji, J. Chem. Phys. 124, 054110 (2006). 10.1063/1.2162892 (Pubitemid 43202672)
95. A. A. Bakke, H.-W. Chen, and W. L. Jolly, J. Electron Spectrosc. Relat. Phenom. 20, 333 (1980). 10.1016/0368-2048(80)85030-4
96. M. Ehara, K. Kuramoto, H. Nakatsuji, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, A. De Fanis, and Y. Tamenori, J. Chem. Phys. 125, 114304 (2006). 10.1063/1.2346683 (Pubitemid 44461054)
97. G. Angonoa, I. Walter, and J. Schirmer, J. Chem. Phys. 87, 6789 (1987). 10.1063/1.453424
98. J. Stöhr, NEXAFS Spectroscopy, Springer Series in Surface Sciences Vol. 25 (Springer, New York, 1992).
99. D. Mukherjee, The International Conference on Simulations and Dynamics of Nanoscale and Biological Systems, 4-6 March 2009, Tokyo, (unpublished).