Analysis of the multireference state-universal coupled-cluster Ansatz

Journal of Chemical Physics

Volumn 118, Issue 15, 2003, Pages 6769-6783

  Paldus, Josef ^a   Li, Xiangzhu ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; CHEMICAL BONDS; FUNCTIONS; HAMILTONIANS; HYDROGEN; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; QUANTUM THEORY;

ANSATZ; CONFIGURATION INTERACTION WAVE FUNCTIONS; COUPLED CLUSTER; MULTIREFERENCE CLUSTER ANALYSIS; QUASIDEGENERACY; TWO BODY CLUSTERS;

MOLECULAR DYNAMICS;

EID: 0038216611     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1560133     Document Type: Article

References (104)

1. J. Čížek, J. Chem. Phys. 45, 4256 (1966)
2. Adv. Chem. Phys. 14, 35 (1969)
3. J. Čížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971).
4. J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
5. J. Paldus and X. Li, Adv. Chem. Phys. 110, 1 (1999).
6. R. J. Bartlett, in Modern Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), P. I, pp. 1047-1131.
7. J. Paldus, J. Chem. Phys. 67, 303 (1977)
8. B. G. Adams and J. Paldus, Phys. Rev. A 20, 1 (1979).
9. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992).
10. M. Musial, S. Kucharski, and R. J. Bartlett, J. Chem. Phys. 116, 4382 (2002).
11. J. Čížek, J. Paldus, and L. Šroubková, Int. J. Quantum Chem. 3, 149 (1969).
12. J. Paldus and M. J. Boyle, Int. J. Quantum Chem. 22, 1281 (1982).
13. J. Paldus, M. Takahashi, and R. W. Cho, Phys. Rev. B 30, 4267 (1984).
14. J. Čížek, and J. Paldus, J. Chem. Phys. 47, 3976 (1967)
15. 53, 821 (1970)
16. Phys. Rev. A 3, 525 (1971)
17. J. Paldus and J. Čížek, J. Chem. Phys. 52, 2919 (1970)
18. 54, 2293 (1971)
19. Phys. Rev. A 2, 268 (1970).
20. J. Paldus, in Self-Consistent Field: Theory and Applications, edited by R. Carbó and M. Klobukowski (Elsevier, Amsterdam, 1990), pp. 1-45
21. J. L. Stuber and J. Paldus, in Fundamental World of Quantum Chemistry, A Tribute Volume to the Memory of Per-Olov Löwdin, edited by E. J. Brändas and E. S. Kryachko (Kluwer, Dordrecht, The Netherlands, in press), Vol. 1, Chap. 4.
22. 2 counterpart. However, for the models of cyclic polyenes, the number of such quadruples rapidly increases with the size of the system (Ref. 14).
23. J. Paldus and L. Thompson (unpublished).
24. R. Podeszwa, S. A. Kucharski, and L. Z. Stolarczyk, J. Chem. Phys. 116, 480 (2002).
25. K. Jankowski and J. Paldus, Int. J. Quantum Chem. 18, 1243 (1980)
26. J. Paldus, P. E. S. Wormer, and M. Bénard, Collect. Czech. Chem. Commun. 53, 1919 (1988).
27. X. Li and J. Paldus, J. Chem. Phys. 103, 1024 (1995)
28. K. Jankowski, L. Meissner, and J. Wasilewski, Int. J. Quantum Chem. 28, 931 (1985).
29. L. Meissner, K. Jankowski, and J. Wasilewski, ibid. 34, 535, (1988).
30. S. Wilson, K. Jankowski, and J. Paldus, Int. J. Quantum Chem. 23, 1781 (1983)
31. 28, 525 (1985)
32. U. Kaldor, ibid. 28, 103 (1985)
33. N. Iijima and A. Saika, ibid. 27, 481 (1985)
34. S. Zarabian and J. Paldus, ibid. 38, 761 (1990)
35. S. A. Kucharski, A. Balková, and R. J. Bartlett, Theor. Chim. Acta 80, 321 (1991)
36. A. Balková, S. A. Kucharski, L. Meissner, and R. J. Bartlett, ibid. 80, 335 (1991)
37. A. Balková, S. A. Kucharski, and R. J. Bartlett, Chem. Phys. Lett. 182, 511 (1991)
38. P. Piecuch, R. Tobola, and J. Paldus, ibid. 210, 243 (1993)
39. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 103, 4990 (1995)
40. U. S. Mahapatra, B. Datta, and D. Mukherjee, ibid. 110, 6171 (1999)
41. J. L. Stuber and J. Paldus, J. Mol. Struct.: THEOCHEM 591, 219 (2002).
42. K. Jankowski, J. Paldus, and J. Wasilewski, J. Chem. Phys. 95, 3549 (1991).
43. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 97, 7600 (1992)
44. K. Jankowski, J. Paldus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 101, 1759(E) (1994)
45. K. Jankowski, J. Padus, I. Grabowski, and K. Kowalski, J. Chem. Phys. 101, 3085 (1994).
46. K. Jankowski, K. Rubiniec, and P. Sterna, Chem. Phys. Lett. 277, 275 (1997)
47. K. Jankowski, K. Kowalski, K. Rubiniec, and J. Wasilewski, Int. J. Quantum Chem. 67, 205 (1998)
48. K. Jankowski, J. Gryniaków, and K. Rubiniec, ibid. 67, 221 (1998)
49. K. Jankowski, L. Meissner, and K. Rubiniec, ibid. 67, 239 (1998)
50. J. Kankowski, L. Meissner, and K. Rubiniec, J. Mol. Struct.: THEOCHEM 547, 55 (2001)
51. K. Jankowski and K. Rubiniec, Int. J. Quantum Chem. 90, 250 (2002).
52. J. Paldus, J. Čížek, and M. Takahashi, Phys. Rev. A 30, 2193 (1984).
53. J. Paldus and J. Planelles, Theor. Chim. Acta 89, 13 (1994)
54. J. Planelles, J. Paldus, and X. Li, ibi. 89, 33 (1994)
55. J. Planelles, J. Paldus, and X. Li, ibid. 89, 59 (1994).
56. X. Li and J. Paldus, J. Chem. Phys. 107, 6257 (1997).
57. J. Paldus and X. Li, in Correlation and Localization, Topics in Current Chemistry, Vol. 203, edited by P. R. Surján (Springer, Berlin, 1999), p. 1-20.
58. in Advances in Quantum Many-Body Theory, edited by R. F. Bishop et al. (World Scientific, Singapore, 2002), Vol. 5, pp. 393-404
59. X. Li and J. Paldus, in Low-Lying Potential-Energy Surfaces, ACS Symposium Series No. 828, edited by M. R. Hoffmann and K. G. Dyall (ACS Books, Washington, 2002), pp. 10-30.
60. X. Li and J Paldus, J. Chem. Phys. 108, 637 (1998)
61. 110, 2844 (1999)
62. X. Li and J. Paldus, J. Chem. Phys. 113, 9966 (2000)
63. X. Li and J. Paldus, J. Chem. Phys. 115, 5759 (2001)
64. X. Li and J. Paldus, J. Chem. Phys. 115, 5774 (2001)
65. X. Li and J. Paldus, J. Chem. Phys. 117, 1941 (2002)
66. X. Li and J. Paldus, Mol. Phys. 98, 1185 (2000)
67. Int. J. Quantum Chem. 80, 743 (2000).
68. B. Jeziorski and J. Paldus, J. Chem. Phys. 90, 2714 (1989).
69. J. Paldus, in Methods in Computational Molecular Physics, NATO ASI Series B: Physics, Vol. 293, edited by S. Wilson and G. H. F. Dierecksen (Plenum Press, New York, 1992), pp. 99-194.
70. J. Paldus, in Relativistic and Correlation Effects in Molecules and Solids, NATO ASI Series B: Physics, Vol. 318, edited by G. L. Malli (Plenum Press, New York, 1994), pp. 207-282.
71. I. Lindgren, Int. J. Quantum Chem. Symp. 12, 33 (1978)
72. I. Lindgren, and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1982)
73. I. Lindgren, and D. Mukherjee, Phys. Rep 151, 93 (1987)
74. D. Mukherjee and S. Pal, Adv. Quantum Chem. 20, 292 (1989).
75. B. Jeziorski and H. J. Monkhorst, Phys. Rev. A 24, 1668 (1981).
76. J. Paldus, P. Piecuch, B. Jeziorski, and L. Pylypow, in Recent Progress in Many-Body Theories, edited by T. L. Ainsworth et al. (Plenum, New York, 1992), Vol. 3, pp. 287-303
77. J. Paldus, L. Pylypow, and B. Jeziorski, in Many-Body Methods in Quantum Chemistry, Lecture Notes in Chemistry, Vol. 52, pp. 151-170.
78. J. Paldus, P. Piecuch, L. Pylypow, and B. Jeziorski, Phys. Rev. A 47, 2738 (1993)
79. P. Piecuch and J. Paldus, ibid. 49, 3479 (1994).
80. J. Mášik, I. Hubač, and P. Mach, J. Chem. Phys. 108, 6571 (1998)
81. J. Pittner, P. Nachtigall, P. Cǎársky, J. Mášik, and I. Hubač, ibid, 110, 10 275 (1999)
82. I. Hubač,J. Pittner, and P. Čársky, J. Chem. Phys. 112, 8779 (2000)
83. J. C. Sancho-García, J. Pittner, P. Čársky, and I. Hubač, ibid. 112, 8785 (2000)
84. N. D. K. Petraco, L. Horný,H. F. Schaefer, I I I, and I. Hubač, ibid. 117, 9580 (2002)
85. I. S. K. Kerkines, J. Pittner, P. Čársky, A. Mavridis, and I. Hubać, ibid. 117, 9733 (2002).
86. H. Meißner, and E. O. Steinborn, Int. J. Quantum Chem. 61, 777 (1997)
87. H. Meißner and E. Steinborn, Int. J. Quantum Chem. 63, 257 (1997)
88. H. Meißner, and E. Steinborn, Phys. Rev. A 56, 1189 (1997)
89. J. Mol. Struct.: THEOCHEM 433, 119 (1998)
90. H. Meißner and J. Paldus, J. Chem. Phys. 113, 2594 (2000)
91. H. Meißner and J. Paldus, J. Chem. Phys. 113, 2612 (2000)
92. H. Meißner, and J. Paldus, J. Chem. Phys. 113, 2622 (2000)
93. Int. J. Quantum Chem. 80, 782 (2000)
94. H. Meißner and I. Ema, J. Mol. Struct.: THEOCHEM 547, 171 (2001).
95. X. Li, G. Peris, J. Planelles, F. Rajadell, and J. Paldus, J. Chem. Phys. 107, 90 (1997).
96. J. Paldus, in New Horizons of Quantum Chemistry, edited by P.-O. Löwdin and B. Pullman (Reidel, Dordrecht, 1983), pp. 31-60.
97. W. D. Laidig, P. Saxe, and R. Bartlett, J. Chem. Phys. 86, 887 (1987).
98. B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988).
99. L. Meissner, S. A. Kucharski and R. J. Bartlett, J. Chem. Phys. 91, 6187 (1988).
100. P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994)
101. J. Phys. Chem. 99, 15354 (1995).
102. M. Dupuis, D. Spangler and J. J. Wendoloski, GAMESS system of programs, National Resource for Computations in Chemistry, Software Catalog (University of California, Berkeley, CA, 1980), Program QG01
103. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al. J. Comput. Chem. 14, 1347 (1993).
104. S. A. Kucharski, A. Balková, P. G. Szalay, and R. J. Bartlett, J. Chem. Phys. 97, 4289 (1992).