Exact decoupling of the Dirac Hamiltonian. IV. Automated evaluation of molecular properties within the Douglas-Kroll-Hess theory up to arbitrary order

Journal of Chemical Physics

Volumn 124, Issue 6, 2006, Pages

  Wolf, Alexander ^a   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ELASTICITY; HAMILTONIANS; MAGNETIC PROPERTIES; THEOREM PROVING;

DOUGLAS-KROLL-HESS THEORY; MOLECULAR PROPERTIES;

MOLECULAR DYNAMICS;

EID: 32644478244     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2161180     Document Type: Article

References (29)

1. M. Douglas and N. M. Kroll, Ann. Phys. 82, 89 (1974).
2. B. A. Hess, Phys. Rev. A 32, 756 (1985).
3. B. A. Hess, Phys. Rev. A 33, 3742 (1986).
4. G. Jansen and B. A. Hess, Phys. Rev. A 39, 6016 (1989).
5. A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 117, 9215 (2002).
6. M. Reiher and A. Wolf, J. Chem. Phys. 121, 2037 (2004).
7. M. Reiher and A. Wolf, J. Chem. Phys. 121, 10945 (2004).
8. M. Reiher, Theor. Chem. Acc. (in press).
9. A. Wolf and M. Reiher, J. Chem. Phys. 124, 064102 (2006).
10. V. Kellö, A. J. Sadlej, and B. A. Hess, J. Chem. Phys. 105, 1995 (1996).
11. H. Fukui and T. Baba, J. Chem. Phys. 108, 3854 (1998).
12. I. Malkin, O. L. Malkina, and V. G. Malkin, Chem. Phys. Lett. 361, 231 (2002).
13. A. Matveev and N. Rösch, J. Chem. Phys. 118, 3997 (2003).
14. R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys. 118, 1015 (2003).
15. R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys. 118, 1027 (2003).
16. I. Malkin, O. L. Malkina, V. G. Malkin, and M. Kaupp, Chem. Phys. Lett. 396, 268 (2004).
17. I. Malkin, O. L. Malkina, V. G. Malkin, and M. Kaupp, J. Chem. Phys. 123, 244103 (2005).
18. J. E. Peralta and G. E. Scuseria, J. Chem. Phys. 120, 5875 (2004).
19. J. E. Peralta, J. Uddin, and G. E. Scuseria, J. Chem. Phys. 122, 084108 (2005).
20. A. Wolf, M. Reiher, and B. A. Hess, J. Chem. Phys. 120, 8624 (2004).
21. F. Neese, A. Wolf, T. Fleig, M. Reiher, and B. A. Hess, J. Chem. Phys. 122, 204107 (2005).
22. G. Moritz, A. Wolf, and M. Reiher, J. Chem. Phys. 123, 184105 (2005).
23. D. Andrae, J. Phys. B 30, 4435 (1997).
24. E. J. Baerends, W. H. E. Schwarz, P. Schwerdtfeger, and J. G. Snijders, J. Phys. B 23, 3225 (1990).
25. V. Kellö and A. J. Sadlej, Int. J. Quantum Chem. 68, 159 (1998).
26. C. C. J. Roothaan and P. S. Bagus, Methods in Computational Physics. Quantum Mechanics (Academic, NY, 1963), Vol. 2, pp. 47-94.
27. See EPAPS Document No. E-JCPSA6-124-306602 for the full set of 〈 rk 〉 data. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).
28. M. Reiher and A. Wolf, Phys. Rev. A (to be submitted).
29. P. J. Mohr and B. N. Taylor, Rev. Mod. Phys. 72, 351 (2000).