Orthogonally spin-adapted single-reference Coupled-Cluster formalism: Linear Response calculation of higher-order static properties

Journal of Chemical Physics

Volumn 104, Issue 21, 1996, Pages 8566-8585

  Kondo, A E ^a   Piecuch, P ^a,b   Paldus, J ^a  

^a UNIVERSITY OF WATERLOO   (Canada)

^b UNIVERSITY OF TORONTO   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0007327967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471546     Document Type: Article

References (117)

1. J. Čížek, J. Chem. Phys. 45, 4256 (1966);
2. J. Čížek and J. Paldus, Int. J. Quantum Chem. 5, 359 (1971);
3. J. Paldus, J. Čížek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
4. J. Čížek, Adv. Chem. Phys. 14, 35 (1969).
5. J. Paldus, Diagrammatic Methods for Many-Fermion Systems (University of Nijmegen, Holland, 1981).
6. J. Paldus, in New Horizons of Quantum Chemistry, edited by P.-O. Löwdin and B. Pullman (Reidel, Dordrecht, 1983), pp. 31-60;
7. R. J. Bartlett, C. E. Dykstra, and J. Paldus, in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by C. E. Dykstra (Reidel, Dordrecht, 1984), pp. 127-159.
8. J. Paldus, in Methods in Computational Molecular Physics, NATO Advanced Study Institute, Series B: Physics, edited by S. Wilson and G. H. F. Diercksen (Plenum, New York, 1992), Vol. 293, pp. 99-194.
9. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981);
10. J. Phys. Chem. 93, 1697 (1989);
11. in Modem Electronic Structure Theory, edited by D. R. Yarkony (World Scientific, Singapore, 1995), pp. 1047-1131.
12. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH Publishers, New York, 1994), Vol. 5, pp. 65-169.
13. P. Jørgensen and J. Simons, J. Chem. Phys. 79, 334 (1983);
14. R. J. Bartlett, in Geometrical Derivatives of Energy Surfaces and Molecular Properties, NATO Advanced Study Institute, Series C: Mathematical and Physical Sciences, edited by P. Jørgensen and J. Simons (Reidel, Dordrecht, 1986), Vol. 166, pp. 35-61.
15. L. A. Adamowicz, W. D. Laidig, and R. J. Bartlett, Int. J. Quantum Chem. Symp. 18, 245 (1984).
16. G. Fitzgerald, R. J. Harrison, and R. J. Bartlett, J. Chem. Phys. 85, 5143 (1986).
17. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, III, J. Chem. Phys. 87, 5361 (1987).
18. J. Noga and M. Urban, Theor. Chim. Acta 73, 291 (1988);
19. R. J. Bartlett and J. Noga, Chem. Phys. Lett. 150, 29 (1988);
20. M. Urban, G. H. F. Diercksen, A. J. Sadlej, and J. Noga, Theor. Chim. Acta 77, 29 (1990).
21. J. D. Watts, G. W. Trucks, and R. J. Bartlett, Chem. Phys. Lett. 157, 359 (1989).
22. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. 90, 1752 (1989);
23. E. A. Salter and R. J. Bartlett, J. Chem. Phys. ibid. 90, 1767 (1989).
24. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. Symp. 18, 255 (1984).
25. S. Pal, Phys. Rev. A 33, 2240 (1986);
26. K. B. Ghose and S. Pal, Phys. Rev. ibid. 45, 1518 (1992).
27. S. Pal, Phys. Rev. A 42, 4385 (1990);
28. K. B. Ghose, P. G. Nair, and S. Pal, Chem. Phys. Lett. 211, 15 (1993).
29. S. Pal, Phys. Rev. A 34, 2682 (1986);
30. K. B. Ghose and S. Pal, Phys. Rev. ibid. 36, 1539 (1987);
31. S. Pal, Phys. Rev. ibid. 39, 2712 (1989);
32. N. Vaval, K. B. Ghose, and S. Pal, J. Chem. Phys. 101, 4914 (1994).
33. S. Pal and K. B. Ghose, Current Sci. 63, 667 (1992).
34. H. Koch, H. J. Aa. Jensen, P. Jørgensen, T. Helgaker, G. E. Scuseria, and H. F. Schaefer, III, J. Chem. Phys. 92, 4924 (1990);
35. R. Kobayashi, H. Koch, and P. Jørgensen, J. Chem. Phys. ibid. 101, 4956 (1994).
36. M. Nooijen and J. G. Sniders, Int. J. Quantum Chem. 47, 3 (1990).
37. H. D. Cohen and C. C. J. Roothaan, J. Chem. Phys. 43, S34 (1965).
38. A. D. McLean and M. Yoshimine, J. Chem. Phys. 46, 3682 (1967).
39. A. J. Thakkar, Phys. Rev. A 40, 1130 (1989);
40. G. Maroulis and A. J. Thakkar, J. Chem. Phys. 92, 812 (1990);
41. E. F. Archibong and A. J. Thakkar, Chem. Phys. Lett. 173, 579 (1990);
42. G. Maroulis, J. Chem. Phys. 101, 4949 (1994).
43. H. Sekino and R. J. Bartlett, Int. J. Quantum Chem. Symp. 21, 487 (1987);
44. E. A. Salter, H. Sekino, and R. J. Bartlett, J. Chem. Phys. 87, 502 (1987).
45. A. E. Kondo, P. Piecuch, and J. Paldus, J. Chem. Phys. 102, 6511 (1995).
46. H. J. Monkhorst, Int. J. Quantum Chem. Symp. 11, 421 (1977).
47. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A 28, 1217 (1983).
48. Z. W. Liu and H. P. Kelly, Theor. Chim. Acta 80, 307 (1991).
49. H. Koch, R. Kobayashi, A. Sanchex de Merás, and P. Jørgensen, J. Chem. Phys. 100, 4393 (1994).
50. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990).
51. B. Kundu and D. Mukherjee, Chem. Phys. Lett. 179, 468 (1991).
52. S. Pal, Phys. Rev. A 39, 39 (1989);
53. Int. J. Quantum Chem. 41, 443 (1992).
54. P. G. Szalay and R. J. Bartlett, J. Chem. Phys. 101, 4936 (1994).
55. P. Piecuch and J. Paldus, J. Phys. Chem. 99, 15354 (1995).
56. J. Paldus, B. Adams, and J. Čížek, Int. J. Quantum Chem. 11, 813 (1977).
57. J. Paldus, J. Chem. Phys. 67, 303 (1977);
58. B. G. Adams and J. Paldus, Phys. Rev. A 20, 1 (1979).
59. P. Piecuch and J. Paldus, Theor. Chim. Acta 78, 65 (1990).
60. P. Piecuch and J. Paldus, Int. J. Quantum Chem. 36, 429 (1989).
61. P. Piecuch, A. E. Kondo, V. Špirko, and J. Paldus, J. Chem. Phys. 104, 4699 (1996).
62. V. Špirko, P. Piecuch, A. E. Kondo, and J. Paldus, J. Chem. Phys. 104, 4716 (1996).
63. R. Larter and D. J. Malik, Chem. Phys. 112, 301 (1987).
64. P. Piecuch and J. Paldus, unpublished.
65. J. Paldus, J. Čížek, and M. Takahashi, Phys. Rev. A 30, 2193 (1984).
66. P. Piecuch, R. Toboła, and J. Paldus, Phys. Rev. A (in press).
67. R. A. Chiles and C. E. Dykstra, Chem. Phys. Lett. 80, 69 (1981);
68. S. M. Bachrach, R. A. Chiles, and C. E. Dykstra, J. Chem. Phys. 75, 2270 (1981);
69. S.-Y. Liu, M. F. Daskalakis, and C. E. Dykstra, J. Chem. Phys. ibid. 85, 5877 (1986);
70. D. E. Bernholdt, S.-Y. Liu, and C. E. Dykstra, J. Chem. Phys. ibid. 85, 5120 (1986);
71. C. E. Dykstra, S.-Y. Liu, M. F. Daskalakis, J. P. Lucia, and M. Takahashi, Chem. Phys. Lett. 137, 266 (1987).
72. B. G. Adams, K. Jankowski, and J. Paldus, Phys. Rev. A 24, 2330 (1981).
73. K. Jankowski and J. Paldus, Int. J. Quantum Chem. 18, 1243 (1980).
74. J. Paldus, P. E. S. Wormer, and M. Bénard, Coll. Czech. Chem. Commun. 53, 1919 (1988).
75. J. Paldus, M. Takahashi, and R. W. H. Cho, Phys. Rev. B 30, 4267 (1984);
76. M. Takahashi and J. Paldus, Phys. Rev. B ibid. 31, 5121 (1985).
77. P. Piecuch, S. Zarrabian, J. Paldus, and J. Čížek, Phys. Rev. B 42, 3351 (1990);
78. J. Paldus and P. Piecuch, Int. J. Quantum Chem. 42, 135 (1992).
79. P. Piecuch, J. Čížek, and J. Paldus, Int. J. Quantum Chem. 42, 165 (1992).
80. P. Piecuch, R. Toboła, and J. Paldus, Int. J. Quantum Chem. 55, 133 (1995).
81. J. Paldus and J. Čížek, Adv. Quantum Chem. 9, 105 (1975).
82. J. Paldus, J. Chem. Phys. 61, 5321 (1974);
83. in Theoretical Chemistry, Advances and Perspectives, edited by H. Eyring and D. J. Henderson (Academic, New York, 1976), Vol. 2, pp. 131-290;
84. in Mathematical Frontiers in Computational Chemical Physics, edited by D. G. Truhlar (Springer, Berlin, 1988), pp. 262-299;
85. in Contemporary Mathematics (American Mathematical Society, Providence, RI, 1994), Vol. 160, pp. 209-236.
86. A. D. Buckingham, Adv. Chem. Phys. 12, 107 (1967).
87. J. Paldus and B. Jeziorski, Theor. Chim. Acta 73, 81 (1988);
88. B. Jeziorski and J. Paldus, J. Chem. Phys. 88, 5673 (1988).
89. P. Piecuch and J. Paldus, Theor. Chim. Acta 83, 69 (1992).
90. P. Piecuch and J. Paldus, J. Chem. Phys. 101, 5875 (1994).
91. P. Piecuch and L. Adamowicz, J. Chem. Phys. 100, 5857 (1994).
92. G. D. Purvis, III and R. J. Bartlett, J. Chem. Phys. 75, 1284 (1981).
93. A. Sadlej, Coll. Czech. Chem. Commun. 53, 1995 (1988).
94. C. W. Bauschlicher and P. R. Taylor, Theor. Chim. Acta. 71, 263 (1987).
95. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 85, 6510 (1986).
96. C. W. Bauschlicher, S. R. Langhoff, P. R. Taylor, N. C. Handy, and P. J. Knowles, J. Chem. Phys. 85, 1469 (1986).
97. G. W. Trucks, E. A. Salter, J. Noga, and R. J. Bartlett, Chem. Phys. Lett. 150, 37 (1988).
98. The GAMESS system of programs by M. Dupuis, D. Spangler, and J. J. Wendoloski, National Resource for Computations in Chemistry, Software Catalog, University of California, Berkeley, CA, 1980, Program QG01; M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
99. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
100. B. P. Demidovich and I. A. Maron, Computational Mathematics (Mir Publishers, Moscow, 1976).
101. J. S. Muenter and W. Klemperer, J. Chem. Phys. 52, 6033 (1970).
102. J. S. Muenter, J. Chem. Phys. 56, 5409 (1972).
103. Landolt-Börnstein Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik, und Technik, 6th ed. (Springer, Berlin, 1951), Vol. 1, Part 3.
104. H.-W. Werner and W. Meyer, Mol. Phys. 31, 855 (1976).
105. G. H. F. Diercksen and A. J. Sadlej, J. Chem. Phys. 75, 1253 (1981).
106. F. H. De Leeuw and A. Dymanus, J. Mol. Spectrosc. 48, 427 (1973).
107. M. G. Papadopoulos, J. Waite, and A. D. Buckingham, J. Chem. Phys. 102, 371 (1995).
108. H. Sekino and R. J. Bartlett, J. Chem. Phys. 98, 3022 (1993).
109. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
110. A. Jucys, J. Levinsonas, and V. Vanagas, Mathematical Apparatus of the Theory of Angular Momentum (Institute of Physics and Mathematics of the Academy of Sciences of the Lithuanian S. S. R., Vilnius, 1960) (in Russian);
111. English Translations: (Israel Program for Scientific Translations, Jerusalem, 1962; Gordon and Breach, New York, 1964);
112. A. Jucys and A. Bandzaitis, The Theory of Angular Momentum in Quantum Mechanics, 2nd ed. (Mokslas, Vilnius, 1977) (in Russian);
113. D. M. Brink and G. R. Satchler, Angular Momentum, 2nd ed. (Clarendon, Oxford, 1968);
114. E. El Baz and B. Castel, Graphical Methods of Spin Algebras in Atomic, Nuclear and Particle Physics (Marcel Dekker, New York, 1972);
115. for a brief review of these methods, see, e.g., Appendices of Ref. 36 and P. Piecuch, in Molecules in Physics, Chemistry and Biology, Vol. 2, Physical Aspects of Molecular Systems, edited by J. Maruani (Kluwer, Dordrecht, 1988), pp. 417-505.
116. S. A. Kucharski and R. J. Bartlett, Theor. Chim. Acta 80, 387 (1991);
117. J. Chem. Phys. 97, 4282 (1992).