Analytic gradients in the improved BCS method

Journal of Mathematical Chemistry

Volumn 23, Issue 3-4, 1998, Pages 399-404

  Piris, Mario ^a  

^a Instituto Superior de Ciencias y Tecnologia Nucleares   (Cuba)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0032368097     PISSN: 02599791     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1019141812966     Document Type: Article

References (29)

1. J. Bardeen, L.N. Cooper and J.R. Schrieffer, Phys. Rev. 108 (1957) 1175.
2. F. Bernardi, A. Bottini, J.J.W. McDougall, M.A. Robb and H.B. Schlegel, Far. Symp. Chem. Soc. 19 (1984) 137.
3. B.R. Brooks, W.D. Laidig, P. Saxe, J.D. Goddard, Y. Yamaguchi and H.F. Schaefer III, J. Chem. Phys. 72 (1980) 4652.
4. A.J. Coleman, Rev. Mod. Phys. 35 (1963) 668.
5. A.J. Coleman, J. Math. Phys. 6 (1965) 1425.
6. A.J. Coleman, Int. J. Quantum Chem. 13 (1978) 67.
7. M. Dupuis, J. Chem. Phys. 74 (1981) 5758.
8. M. Dupuis and H.F. King, J. Chem. Phys. 68 (1978) 3998.
9. M.J. Frisch, M. Head-Gordon and J.A. Pople, Chem. Phys. Lett. 166 (1990) 275, 281.
10. O. Goscinski, Int. J. Quantum Chem.: QCS 16 (1982) 591-603.
11. J.D. Head and M.C. Zerner, Adv. Quantum Chem. 20 (1989) 239.
12. S. Kato and K. Morakama, Chem. Phys. Lett. 65 (1979) 19.
13. A. Komornicki, K. Ishida, K. Morokuma, R. Ditchfield and M. Conrad, Chem. Phys. Lett. 45 (1977) 595.
14. R. Krishnan, H.B. Schlegel and J.A. Pople, J. Chem. Phys. 72 (1980) 4654.
15. J. Linderberg, Isr. J. Chem. 19 (1980) 93.
16. J. Linderberg and Y. Öhrn, Int. J. Quantum Chem. 12 (1977) 161.
17. Y. Öhrn and J. Linderberg, Int. J. Quantum Chem. 15 (1979) 343.
18. M. Piris and R. Cruz, Int. J. Quantum Chem. 53 (1995) 353.
19. M. Piris, L.A. Montero and N. Cruz, J. Chem. Phys. 107 (1997) 180.
20. P. Pulay, Modern Theoretical Chemistry, Vol. 4, ed. H.F. Schaefer III (Plenum Press, New York, 1977).
21. C.C.J. Roothaan, Rev. Mod. Phys. 23 (1951) 69.
22. E. Sangfelt, O. Goscinski, N. Elander and H. Kurtz, Int. J. Quantum Chem.: QCS 15 (1981) 133-141.
23. H.B. Schlegel, Adv. Chem. Phys. 69 (1987) 249.
24. H.B. Schlegel, New Theoretical Concepts for Understanding Organic Reactions, eds. J. Bertrn and I.G. Csizmadia (Kluwer, Dordrecht, 1989).
25. H.B. Schlegel, S. Wolfe and F. Bernardi, J. Chem. Phys. 63 (1975) 3632.
26. H.B. Schlegel, S. Wolfe and F. Bernardi, J. Chem. Phys. 67 (1977) 4181.
27. G.W. Trucks, E.A. Salter, C. Sosa and R.J. Bartlett, Chem. Phys. Lett. 147 (1988) 359.
28. G.W. Trucks, J.D. Watts, E.A. Salter and R.J. Bartlett, Chem. Phys. Lett. 153 (1988) 409.
29. B. Weiner and O. Goscinski, Phys. Rev. A 22 (1980) 2374.