Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism

Journal of Chemical Physics

Volumn 104, Issue 11, 1996, Pages 4083-4097

  Jensen, Hans Jørgen Aa ^a   Dyall, Kenneth G ^b   Saue, Trond ^c   Fægri Jr , Knut ^c  

^a UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

^b NASA AMES RESEARCH CENTER   (United States)

^c UNIVERSITY OF OSLO   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0346077297     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471644     Document Type: Article

References (22)

1. P. Pyykkö, Adv. Quantum. Chem. 11. 353 (1978).
2. P. Pyykkö, Chem. Rev. 88, 563 (1988).
3. O. Gropen, in Methods in Computational Chemistry, edited by S. Wilson (Plenum, New York, 1988), Vol. II, p. 109.
4. B. A. Hess, Phys. Rev. A 32, 3742 (1986).
5. W. Kutzelnigg, Theor. Chim. Acta 73, 173 (1988).
6. Y. S. Lee and A. D. McLean, Current Aspects of Quantum Chemistry 1981, edited by R. Carbó (Elsevier, Amsterdam, 1982), p. 219.
7. L. Visscher, O. Visser, P. J. C. Aerts, H. Merenga, and W. Nieuwpoort, Comput. Phys. Commun. 81, 120 (1994).
8. K. G. Dyall, in Relativistic and Correlation Effects in Molecules and Solids, edited by G. L. Malli (Plenum, New York, 1993), p. 17.
9. T. Saue, Thesis, University of Oslo (1991).
10. O. Matsuoka, J. Chem. Phys. 97, 2271 (1992).
11. L. Pisani and E. Clementi, J. Comp. Chem. 15, 466 (1994).
12. K. G. Dyall, Chem. Phys. Lett. 224, 186 (1994).
13. J. Laerdall, K. Faegri, and T. Saue, to be published.
14. L. Visscher, Thesis, University of Groningen (1993).
15. L. Visscher, K. G. Dyall, and T. J. Lee, Int. J. Quantum Chem. Symp. 29, 411 (1995).
16. H. J. Aa. Jensen, H. Ågren, and J. Olsen, in Modem Techniques in Computational Chemistry 1990, edited by E. Clementi (Escom, Leiden, 1990), p. 435.
17. Y. Ishikawa, R. Baretty, and R. C. Binning, Jr., Chem. Phys. Lett. 121, 130 (1985).
18. J. D. Talman, Phys. Rev. Lett. 57, 1091 (1986).
19. M. H. Mittleman, Phys. Rev. A 24, 1167 (1981).
20. P. Chaix and D. Iracane, J. Phys. B 22, 3791 (1989).
21. A. Messiah, Quantum Mechanics (North Holland, Amsterdam, 1967).
22. M. Tinkham, Group Theory and Quantum Mechanics (McGraw-Hill, New York, 1964).