Extended Douglas-Kroll transformations applied to the relativistic many-electron Hamiltonian

Journal of Chemical Physics

Volumn 119, Issue 8, 2003, Pages 4105-4111

  Nakajima, Takahito ^a,b   Hirao, Kimihiko ^a,c  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ELECTRONS; HAMILTONIANS; MATHEMATICAL OPERATORS; MATHEMATICAL TRANSFORMATIONS; MOLECULAR PHYSICS; NUMERICAL METHODS;

DIRAC-HARTREE-FOCK OPERATOR; DIRAC-KOHN-SHAM OPERATOR; DOUGLAS-KROLL TRANSFORMATIONS; ELECTRON-ELECTRON INTERACTION; MANY-ELECTRON HAMILTONIAN;

PHYSICAL CHEMISTRY;

EID: 0041880369     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1594173     Document Type: Article

References (24)

1. T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao, J. Chem. Phys. 114, 6526 (2001).
2. T. Yanai, H. Iikura, T. Nakajima, Y. Ishikawa, and K. Hirao, J. Chem. Phys. 115, 8267 (2001).
3. T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao, J. Chem. Phys. 116, 10122 (2002).
4. L. Visscher, O. Visser, H. Aerts, H. Merenga, and W. C. Nieuwpoort, Comput. Phys. Commun. 81, 120 (1994).
5. T. Saue, K. Fægri, T. Helgaker, and O. Gropen, Mol. Phys. 91, 937 (1997).
6. H. M. Quiney, H. Skaane, and I. P. Grant, Adv. Quantum Chem. 32, 1 (1999)
7. I. P. Grant and H. M. Quiney, Int. J. Quantum Chem. 80, 283 (2000).
8. M. Douglas and N. M. Kroll, Ann. Phys. (N.Y.) 82, 89 (1974).
9. L. L. Foldy and S. A. Wouthysen, Phys. Rev. 78, 29 (1950).
10. B. A. Hess, Phys. Rev. A 33, 3742 (1986)
11. G. Jansen and B. A. Hess, ibid. 39, 6016 (1989).
12. T. Nakajima and K. Hirao, J. Chem. Phys. 113, 7786 (2000).
13. T. Nakajima and K. Hirao, Chem. Phys. Lett. 329, 511 (2000).
14. J. Sucher, Phys. Rev. A 22, 348 (1980).
15. R. Samzow, B. A. Hess, and G. Jansen, J. Chem. Phys. 96, 1227 (1992).
16. C. Park and J. E. Almlöf, Chem. Phys. Lett. 231, 269 (1994).
17. A. Matveev and N. Rösch, J. Chem. Phys. 118, 3997 (2003).
18. S. Faas, J. G. Snijders, J. H. van Lenthe, E. van Lenthe, and B. J. Baerends, Chem. Phys. Lett. 246, 632 (1995).
19. W. Klopper, J. H. van Lenthe, and A. C. Hennum, J. Chem. Phys. 113, 9957 (2000).
20. R. J. Buenker, P. Chandra, and B. A. Hess, Chem. Phys. 84, 1 (1984).
21. U. Wahlgren and K. Fægri, from a basis library of the MOLCAS program package.
22. T. Nakajima and K. Hirao, J. Chem. Phys. 116, 8270 (2002).
23. T. Tsuchiya, M. Abe, T. Nakajima, and K. Hirao, J. Chem. Phys. 115, 4463 (2001).
24. M. Sjøvoll, H. Fagerli, O. Gropen, J. Almlöf, B. Schimmelpfenning, and U. Wahlgren, Theor. Chem. Acc. 99, 1 (1998).