Simple recipe for implementing computation of first-order relativistic corrections to electron correlation energies in framework of direct perturbation theory

Journal of Computational Chemistry

Volumn 18, Issue 1, 1997, Pages 20-27

  Klopper, Wim ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0002778671     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970115)18:1<20::AID-JCC3>3.0.CO;2-1     Document Type: Article

References (38)

1. O. Gropen, In Methods of Computational Chemistry, S. Wilson, Ed., Plenum, New York, 1988, Vol. 2, p. 109.
2. R. D. Cowan and D. C. Griffin, J. Opt. Soc. Am., 66, 1010 (1976).
3. M. Douglas and N. M. Kroll, Ann. Phys., 82, 89 (1974).
4. B. A. Heß, Phys. Rev. A, 33, 3742 (1986).
5. C. L. Collins, K. G. Dyall, and H. F. Schaefer III, J. Chem. Phys., 102, 2024 (1995).
6. L. Visscher, T. Saue, W. C. Nieuwpoort, K. Fægri, Jr., and O. Gropen, J. Chem. Phys., 99, 6704 (1993).
7. G. L. Sewell, Proc. Cambridge Philos. Soc., 45, 631 (1949).
8. A. Rutkowski, J. Phys. B, 19, 149 (1986).
9. A. Rutkowski, J. Phys. B, 19, 3431 (1986).
10. A. Rutkowski, J. Phys. B, 19, 3443 (1986).
11. W. Kutzelnigg, Z. Phys. D, 11, 15 (1989).
12. R. Franke and W. Kutzelnigg, Chem. Phys. Lett., 199, 561 (1992).
13. R. Franke, Ph.D. thesis, University of Bochum, Bochum, Germany, 1994.
14. W. Kutzelnigg, R. Franke, E. Ottschofski, and W. Klopper, In New Challenges in Computational Quantum Chemistry, R. Broer, P. J. C. Aerts, and P. S. Bagus, Eds., University of Groningen, Groningen, The Netherlands, 1994, p. 112.
15. W. Kutzelnigg, E. Ottschofski, and R. Franke, J. Chem. Phys., 102, 1740 (1995).
16. E. Ottschofski and W. Kutzelnigg, J. Chem. Phys., 102, 1752 (1995).
17. E. Ottschofski, Ph.D. thesis, University of Bochum, Bochum, Germany, 1994.
18. E. Ottschofski and W. Kutzelnigg, Phys. Rev. A, to appear.
19. Ch. van Wüllen, J. Chem. Phys., 103, 3589 (1995).
20. A. J. Sadlej, J. G. Snijders, E. van Lenthe, and E. J. Baerends, J. Chem. Phys., 102, 1758 (1995).
21. DIRCCR12-95, a coupled cluster program written by J. Noga, with contributions by W. Klopper; see also W. Klopper and J. Noga, J. Chem. Phys., 103, 6127 (1995).
22. T. U. Helgaker, HERMIT program [unpublished].
23. H. Sekino and Y. Ishikawa, Int. J. Quantum Chem. Symp., 23, 339 (1989).
24. Y. Ishikawa, H. Sekino, and R. C. Binning, Jr., Chem. Phys. Lett., 160, 206 (1989).
25. Y. Ishikawa, Phys. Rev. A, 42, 1142 (1990).
26. M. W. Schmidt and K. Ruedenberg, J. Chem. Phys., 71, 3951 (1979).
27. P.-O. Widmark, P.-Å. Malmqvist, and B. O. Roos, Theor. Chim. Acta, 77, 291 (1990).
28. P.-O. Widmark, B. J. Persson, and B. O. Roos, Theor. Chim. Acta, 79, 419 (1991).
29. R. Pou-Amérigo, M. Merchán, I. Nebot-Gil, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta, 92, 149 (1995).
30. H. M. Quiney, I. P. Grant, and S. Wilson, Phys. Scripta, 36, 460 (1987).
31. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Constants of Diatomic Molecules, Van Nostrand-Reinhold, New York, 1979.
32. C. M. Marian, J. Chem. Phys., 94, 5574 (1991).
33. D. P. Chong, S. R. Langhoff, C. W. Bauschlicher, Jr., S. P. Walch, and H. Partridge, J. Chem. Phys., 85, 2850 (1986).
34. J. Almlöf and K. Fægri, Jr., Theor. Chim. Acta, 69, 437 (1987).
35. K. G. Dyall, P. R. Taylor, K. Fœgri, Jr., and H. Partridge, J. Chem. Phys., 95, 2583 (1991).
36. O. Visser, L. Visscher, P. J. C. Aerts, and W. C. Nieuwpoort, Theor. Chim. Acta, 81, 405 (1992).
37. Z. Barandiarán and L. Seijo, J. Chem. Phys., 101, 4049 (1994).
38. T. A. Hein, W. Thiel, and T. J. Lee, J. Phys. Chem., 97, 4381 (1993).