Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory

Journal of Chemical Physics

Volumn 112, Issue 8, 2000, Pages 3540-3558

  Kutzelnigg, Werner ^a   Liu, Wenjian ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000337749     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480509     Document Type: Article

References (50)

1. L. Visscher, T. Saue, W. C. Nieuwpoort, K. Faegri, and O. Gropen, J. Chem. Phys. 99, 6704 (1993).
2. For a review see W. Kutzelnigg, Chem. Phys. 225, 203 (1997).
3. G. L. Sewell, Proc. Cambridge Philos. Soc. 45, 631 (1949).
4. A. Rutkowski, J. Phys. B 19, 149 (1986); 19, 3431 (1986); 19, 3433 (1986).
5. A. Rutkowski, J. Phys. B 19, 149 (1986); 19, 3431 (1986); 19, 3433 (1986).
6. A. Rutkowski, J. Phys. B 19, 149 (1986); 19, 3431 (1986); 19, 3433 (1986).
7. K. Jankowski and A. Rutkowski, Phys. Scr. 36, 464 (1987).
8. W. Kutzelnigg, Z. Phys. D 11, 13 (1989); 15, 27 (1990).
9. W. Kutzelnigg, Z. Phys. D 11, 13 (1989); 15, 27 (1990).
10. W. Kutzelnigg, E. Ottschofski, and R. Franke, J. Chem. Phys. 102, 1740 (1995); E. Ottschofski and W. Kutzelnigg, ibid. 102, 1752 (1995).
11. W. Kutzelnigg, E. Ottschofski, and R. Franke, J. Chem. Phys. 102, 1740 (1995); E. Ottschofski and W. Kutzelnigg, ibid. 102, 1752 (1995).
12. E. Ottschofski and W. Kutzelnigg, J. Chem. Phys. 106, 6634 (1997); W. Cencek and W. Kutzelnigg, ibid. 105, 5878 (1996).
13. E. Ottschofski and W. Kutzelnigg, J. Chem. Phys. 106, 6634 (1997); W. Cencek and W. Kutzelnigg, ibid. 105, 5878 (1996).
14. W. Kutzelnigg, Phys. Rev. A 54, 1183 (1996).
15. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974).
16. B. A. Hess, Phys. Rev. A 32, 756 (1985); 33, 3742 (1986).
17. B. A. Hess, Phys. Rev. A 32, 756 (1985); 33, 3742 (1986).
18. Ch. Chang, M. Pelisier, and Ph. Durand, Phys. Scr. 34, 394 (1986).
19. J. C. Heully, I. Lindgren, E. Lindroth, S. Lundquist, and A. M. Mårtenson-Pendrill, J. Phys. B 19, 2799 (1986).
20. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993); 101, 9783 (1994).
21. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993); 101, 9783 (1994).
22. T. Nakajima and K. Hirao, Chem. Phys. Lett. 302, 383 (1999).
23. R. Franke, Chem. Phys. Lett. 264, 495 (1997).
24. A. Rutkowski, Chem. Phys. Lett. 307, 259 (1999).
25. J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, ibid. 55, 425 (1989); L. Visscher, O. Visser, P. J. C. Aerts, H. Merena, and W. C. Nieuwpoort, ibid. 81, 120 (1994).
26. J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, ibid. 55, 425 (1989); L. Visscher, O. Visser, P. J. C. Aerts, H. Merena, and W. C. Nieuwpoort, ibid. 81, 120 (1994).
27. J. P. Desclaux, Comput. Phys. Commun. 9, 31 (1975); K. G. Dyall, I. P. Grant, C. T. Johnson, F. A. Parpia, and E. P. Plummer, ibid. 55, 425 (1989); L. Visscher, O. Visser, P. J. C. Aerts, H. Merena, and W. C. Nieuwpoort, ibid. 81, 120 (1994).
28. E. Eliav and U. Kaldor, Chem. Phys. Lett. 248, 405 (1996); L. Visscher, T. J. Lee, and K. G. Dyall, J. Chem. Phys. 105, 8769 (1996).
29. E. Eliav and U. Kaldor, Chem. Phys. Lett. 248, 405 (1996); L. Visscher, T. J. Lee, and K. G. Dyall, J. Chem. Phys. 105, 8769 (1996).
30. W. Liu, D. Hong, D. Dai, L. Li, and M. Dolg, Theor. Chem. Acc. 96, 75 (1997).
31. H. J. Aa. Jensen, K. G. Dyall, T. Saue, and K. Faegri, J. Chem. Phys. 104, 4083 (1996).
32. K. G. Dyall and E. van Lenthe, J. Chem. Phys. 111, 1366 (1999).
33. A. Rutkowski and W. H. E. Schwarz, J. Chem. Phys. 104, 8546 (1996); A. Rutkowski, W. H. E. Schwarz, J. Beczek, and R. Franke, ibid. 109, 2135 (1998).
34. A. Rutkowski and W. H. E. Schwarz, J. Chem. Phys. 104, 8546 (1996); A. Rutkowski, W. H. E. Schwarz, J. Beczek, and R. Franke, ibid. 109, 2135 (1998).
35. W. Kutzelnigg, J. Phys. Chem. 110, 8283 (1999).
36. M. H. Mittleman, Phys. Rev. A 24, 1167 (1981).
37. L. Foldy and S. Wouthuysen, Phys. Rev. 78, 29 (1950).
38. W. Kutzelnigg, Theor. Chim. Acta 83, 263 (1992).
39. W. Kutzelnigg, Theor. Chim. Acta 86, 41 (1993).
40. M. Jaszunski and A. J. Sadlej, Theor. Chim. Acta 40, 157 (1975).
41. G. T. Darborn and N. C. Handy, Mol. Phys. 49, 1277 (1983).
42. P. Jørgensen and J. Simons, J. Chem. Phys. 79, 334 (1983).
43. W. Kutzelnigg, J. Chem. Phys. 77, 3081 (1982).
44. R. Franke and W. Kutzelnigg, Chem. Phys. Lett. 199, 561 (1992).
45. W. Kutzelnigg, Phys. Scr. 36, 416 (1987).
46. See, e.g., H. A. Bethe and E. E. Salpeter, Quantum Mechanics of One- and Two-Electron Atoms (Springer, Berlin, 1957).
47. W. Kutzelnigg, Theor. Chim. Acta 73, 173 (1988).
48. L. Visscher, Theor. Chim. Acta 98, 68 (1997).
49. W. Kutzelnigg, in Lecture Notes in Chemistry, Vol. 50, edited by D. Mukherjee (Springer, Berlin), p. 353; and Lecture given at the ESF-REHE meeting in Granada (Spain) 1996.
50. W. Kutzelnigg, in Lecture Notes in Chemistry, Vol. 50, edited by D. Mukherjee (Springer, Berlin), p. 353; and Lecture given at the ESF-REHE meeting in Granada (Spain) 1996.