Spin-orbit coupling within a two-component density functional theory approach: Theory, implementation and first applications

Chemical Physics Letters

Volumn 344, Issue 1-2, 2001, Pages 207-212

  Gagliardi, Laura ^a   Schimmelpfennig, Bernd ^b   Maron, Laurent ^c   Wahlgren, Ulf ^d   Willetts, Andrew ^e  

^a UNIVERSITY OF BOLOGNA   (Italy)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c UNIVERSITÉ DE TOULOUSE   (France)

^d STOCKHOLM UNIVERSITY   (Sweden)

^e SELLAFIELD LTD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001327926     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)00761-8     Document Type: Article

References (33)

1. Pyykkö P. Chem. Rev. 88:1988;563.
2. Pyykkö P., Li J., Runeberg N. J. Phys. Chem. 98:1994;4809.
3. Hess B.A., Marian C.M., Peyerimhoff S.D. Modern Electronic Structure Theory. 1995;World Scientific, Singapore.
4. van Lenthe E., Snijders J.G., Baerends E.J. J. Chem. Phys. 105:1996;6505.
5. Lee H.-S., Han Y.-K., Kim M., Bae C., Lee Y.S. Chem. Phys. Lett. 293:1998;97.
6. Boettger J.C. Phys. Rev. B. 62:2000;7809.
7. Vallet V., Maron L., Schimmelpfennig B., Leininger T., Teichteil C., Gropen O., Grenthe I., Wahlgren U. J. Phys. Chem. A. 103:1999;9285.
8. Willetts A., Gagliardi L., Ioannou A.G., Skylaris C.-K., Simper A.M., Spencer S., Handy N.C. Int. Rev. Phys. Chem. 19:2000;327.
9. Kaupp M., Malkin V.G., Malkina O.L. Encyclopedia of Computational Chemistry. 1998;Wiley, New York.
10. Kaupp M., Malkina O.L., Malkin V.G. J. Chem. Phys. 106:1997;9201.
11. Kahn L.R., Baybutt P., Truhlar D.G. J. Chem. Phys. 65:1976;3826.
12. Douglas M., Kroll N.M. Ann. Phys. 82:1974;89.
13. Chang C., Pelissier M., Durand P. Phys. Scr. 34:1986;394.
14. Gagliardi L., Handy N.C., Ioannou A., Skylaris C.-K., Spencer S., Willetts A., Simper A. Chem. Phys. Lett. 283:1998;187.
15. Hess B.A., Marian C.M., Wahlgren U., Gropen O. Chem. Phys. Lett. 251:1996;365.
16. B. Schimmelpfennig, AMFI, An Atomic Mean-field Spin-Orbit Integral Program, 1996.
17. Marian C.M., Wahlgren U. Chem. Phys. Lett. 251:1996;357.
18. Launila O., Schimmelpfennig B., Fagerli H., Gropen O., Taklif A.G., Wahlgren U. J. Mol. Spectrosc. 186:1997;131.
19. Malkina O.L., Schimmelpfennig B., Kaupp M., Hess B.A., Chandra P., Wahlgren U., Malkin V.G. Chem. Phys. Lett. 296:1998;93.
20. Ruud K., Schimmelpfennig B., Agren H. Chem. Phys. Lett. 310:1999;215.
21. Samzow R., Hess B.A. Chem. Phys. Lett. 184:1991;491.
22. Schimmelpfennig B., Maron L., Wahlgren U., Teichteil C., Fagerli H., Gropen O. Chem. Phys. Lett. 286:1998;261.
23. Schimmelpfennig B., Maron L., Wahlgren U., Teichteil C., Fagerli H., Gropen O. Chem. Phys. Lett. 286:1998;267.
24. Mura M.A., Knowles P. J. Chem. Phys. 104:1996;9848.
25. V.I. Lebedev, in: S. Soolev (Ed.), Proceedings of the Conference on Differential Equations in Numerical Mathematics, Novosibirsk, Nauka, 1980.
26. K. Andersson et al., MOLCAS Version 5.0, Department of Theoretical Chemistry, Chemistry Center, University of Lund, P.O.B. 124, S-221 00 Lund, Sweden, 2000.
27. Sadlej A.J. Theor. Chim. Acta. 81:1992;339.
28. Pierloot K., Dumez B., Widmark P.-O., Roos B.O. Theor. Chim. Acta. 90:1995;87.
29. Han Y.-K., Bae C., Lee Y., Lee S.Y. J. Comput. Chem. 19:1998;1526.
30. Han Y.-K., Bae C., Lee Y. J. Chem. Phys. 110:1999;9353.
31. Han Y.-K., Bae C., Son S.-K., Lee Y. J. Chem. Phys. 112:2000;2684.
32. Huber H.P., Herzberg G. Constants of Diatomic Molecules. 1979;Van Nostrand Reinhold, New York.
33. Froben F.W., Schulze W., Kloss U. Chem. Phys. Lett. 99:1983;500.