Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H2O, BH, HF, SiH2, Li2, LiNa, LiBe+, NeH+, and O3

Journal of Chemical Physics

Volumn 107, Issue 16, 1997, Pages 6306-6320

  Garcia Cuesta I ^a   Sanchez Marin J ^a   Sanchez De Meras A ^a   Amor, N Ben ^b  

^a UNIVERSITY OF VALENCIA   (Spain)

^b European Theoretical Spectroscopy Facility   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038582354     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474293     Document Type: Article

References (84)

1. S. A. Kucharski and R. J. Bartlett, Adv. Quantum Chem. 18, 281 (1986).
2. F. Coester, Nucl. Phys. 1, 421 (1958).
3. F. Coester and H. Kummel, Nucl. Phys. 17, 477 (1960).
4. J. Paldus, J. Cizek, and I. Shavitt, Phys. Rev. A 5, 50 (1972).
5. J. Paldus, J. Chem. Phys. 67, 303 (1977).
6. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
7. Y. S. Lee and R. J. Bartlett, J. Chem. Phys. 80, 4371 (1984).
8. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 81, 5906 (1984).
9. Y. S. Lee, S. A. Kucharski, and R. J. Bartlett, J. Chem. Phys. 82, 5761 (1985).
10. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987).
11. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
12. T. J. Lee and J. E. Rice, Chem. Phys. Lett. 150, 406 (1988).
13. K. A. Brueckner, Phys. Rev. 100, 36 (1955).
14. J. Goldstone, Proc. R. Soc. London Ser. A 239, 269 (1957).
15. I. Lindgren and J. Morrison, Atomic Many-Body Theory (Springer-Verlag, Berlin, 1986).
16. J. D. Watts and R. J. Bartlett, J. Chem. Phys. 93, 6104 (1990).
17. R. J. Harrison and N. C. Handy, Chem. Phys. Lett. 95, 386 (1983).
18. C. W. Bauschlicher, S. R. Langhoff, P. R. Taylor, N. C. Handy, and P. J. Knowles, J. Chem. Phys. 85, 1469 (1986).
19. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 85, 2779 (1986).
20. C. W. Bauschlicher, S. R. Langhoff, P. R. Taylor, and H. Partridge, Chem. Phys. Lett. 126, 436 (1986).
21. K. Raghavachari, Annu. Rev. Phys. Chem. 42, 615 (1991).
22. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem. 14, 561 (1978).
23. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
24. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990).
25. K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem. 94, 5579 (1990).
26. M. Urban, J. Noga, S. J. Cole, and R. J. Bartlett, J. Chem. Phys. 83, 1041 (1985).
27. J. Noga, R. J. Bartlett, and M. Urban, Chem. Phys. Lett. 134, 126 (1987).
28. H. Koch, O. Christiansen, P. Jorgensen, A. Sánchez de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997).
29. H. P. Kelly and M. A. Sessler, Phys. Rev. A 132, 2091 (1963).
30. H. P. Kelly and M. A. Sessler, Phys. Rev. A 134, 1450 (1964).
31. W. Meyer, Int. J. Quantum Chem. 5, 341 (1971).
32. J. P. Daudey, J. L. Heully, and J. P. Malrieu, J. Chem. Phys. 99, 1240 (1993).
33. I. Nebot-Gil, J. Sánchez-Marín, J. P. Malrieu, J. L. Heully, and D. Maynau, J. Chem. Phys. 103, 2576 (1995).
34. J. Sánchez-Marín, D. Maynau, and J. P. Malrieu, Theor. Chim. Acta 87, 107 (1993).
35. I. Nebot-Gil, J. Sánchez-Marín, J. L. Heully, J. P. Malrieu, and D. Maynau, Chem. Phys. Lett. 234, 45 (1995).
36. J. Sánchez-Marín, I. Nebot-Gil, D. Maynau, and J. P. Malrieu, Theor. Chem. Acta 92, 241 (1995).
37. J. P. Malrieu, P. Durand, and J. P. Daudey, J. Phys. A 18, 809 (1985) .
38. P. Durand and J. P. Malrieu, in Ab Initio Methods in Quantum Chemistry, edited by K. P. Lawley (Wiley, New York, 1987), Vol. 1, pp. 321-412.
39. P. S. Epstein, Phys. Rev. 28, 695 (1926).
40. R. K. Nesbet, Proc. R. Soc. London, Ser. A 230, 312 (1955).
41. R. K. Nesbet, Proc. R. Soc. London, Ser. A 230, 322 (1955).
42. S. Wilson, D. M. Silver, and R. J. Bartlett, Mol. Phys. 33, 1177 (1977).
43. R. J. Bartlett and I. Shavitt, Chem. Phys. Lett. 50, 190 (1977).
44. R. J. Bartlett and I. Shavitt, Chem. Phys. Lett. 57, 157 (1978).
45. G. E. Scuseria, T. P. Hamilton, and H. F. Schaefer, J. Chem. Phys. 92, 568 (1990).
46. S. Evangelisti, G. L. Bendazzoli, R. Ansaloni, and E. Rossi, Chem. Phys. Lett. 233, 353 (1995).
47. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
48. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
49. T. H. Dunning and P. J. Hay, in Modern Theoretical Chemistry, Vol. 3, edited by H. F. Schaefer (Plenum, New York, 1977), pp. 1-27.
50. P. J. Knowles and N. C. Handy, J. Chem. Phys. 91, 2396 (1989).
51. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 85, 6510 (1986).
52. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
53. A. O. Mitrushenkov and Y. Y. Dmitriev, Chem. Phys. Lett. 235, 410 (1995).
54. J. Cioslowski and J. D. Watts, Chem. Phys. Lett. 193, 580 (1992).
55. C. W. Bauschlicher and P. R. Taylor, J. Chem. Phys. 86, 1420 (1987).
56. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
57. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
58. P. O. Widmark, P. Å. Malrnqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
59. P. O. Widmark, B. J. Persson, and B. O. Roos, Theor. Chim. Acta 79, 419 (1991).
60. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
61. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
62. H. Koch, A. Sánchez de Merás. T. Helgaker, and O. Christiansen, J. Chem. Phys. 104, 4157 (1996).
63. W. Kolos and L. Wolniewicz, J. Chem. Phys. 49, 404 (1968).
64. Result communicated by a referee.
65. P. Kusch and M. M. Hessel, J. Chem. Phys. 67, 586 (1977).
66. M. M. Hessel and C. R. Vidal, J. Chem. Phys. 70, 4439 (1979).
67. R. W. Molof, H. L. Schwartz, T. H. Miller, and B. Bederson, Phys. Rev. A 10, 1131 (1974).
68. A. I. Boldyrev, J. Simons, and P. R. Schleyer, J. Chem. Phys. 99, 8793 (1993).
69. R. S. Ram, P. F. Bernath, and J. W. Brault, J. Mol. Spectrosc. 113, 451 (1985).
70. M. Wong, P. F. Bemath, and T. Amano, J. Chem. Phys. 77, 693 (1982).
71. J. Lorenzen, H. Hotop, M. W. Ruf, and H. Morgner, Z. Phys. A 297, 19 (1980).
72. P. Pendergast, J. M. Heck, and E. F. Hayes, Int. J. Quantum Chem. 49, 495 (1994).
73. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys. 59, 3229 (1973).
74. J. M. Hutson, J. Phys. B 14, 851 (1981).
75. J. F. Stanton, W. N. Lipscomb, D. H. Magers, and R. J. Bartlett, J. Chem. Phys. 90, 1077 (1989).
76. J. D. Watts, J. F. Stanton, and R. J. Bartlett, Chem. Phys. Lett. 178, 471 (1991).
77. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (McGraw-Hill, New York, 1955).
78. J. D. Graybeal, Molecular Spectroscopy (McGraw-Hill, Singapore, 1988).
79. C. Murray and E. R. Davidson, Int. J. Quantum Chem. 43, 755 (1992).
80. J. P. Malrieu, I. Nebot-Gil, and J. Sánchez-Marín, J. Chem. Phys. 100, 1440 (1994).
81. N. S. Ostlund and M. F. Bowen, Theor. Chim. Acta 40, 175 (1975).
82. W. Müller and W. Meyer, J. Chem. Phys. 80, 3311 (1984).
83. T. Tanaka and Y. Morino, J. Mol. Spectrosc. 33, 538 (1974).
84. A. Barbe, C. Secroun, and P. Jouve, J. Mol. Spectrosc. 49, 171 (1974).