Atomic multiplet energies from density functional calculations

Chemical Physics Letters

Volumn 350, Issue 1-2, 2001, Pages 147-154

  Mineva, T ^a   Goursot, A ^b   Daul, C ^c  

^a INSTITUTE OF CATALYSIS   (Bulgaria)

^b LABORATOIRE DE MATÉRIAUX CATALYTIQUES ET CATALYSE EN CHIMIE ORGANIQUE   (France)

^c UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000229122     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)01264-7     Document Type: Article

References (28)

1. Kohn W. Lundqvist S., March N.H. Theory of Inhomogeneous Electron Gas. 1985;79 Plenum Press, New York.
2. Dreizler R.M., Gross E.K.U. Density Functional Theory. An Approach to the Quantum Many-body Problem. 1990;Springer, Berlin. (and references therein).
3. Gunnarson O., Lundqvist B.I. Phys. Rev. B. 13:1976;4274.
4. Nagy A. J. Phys. B. 32:1999;2841.
5. Ziegler T., Rauk A., Baerends J. Theor. Chim. Acta. 43:1977;261.
6. Baerends J., Branchadell V., Sodupe M. Chem. Phys. Lett. 265:1996;481.
7. Casida M.E. Chong D.P. Recent Advances in Density Functional Methods Part I. 1995;155 World Scientific, Singapore.
8. Gross E.K.U., Dobson J.F., Petersilka M. Nalewajski R.F. Density Functional Theory II. Springer Series in Topics in Current Chemistry. 181:1996;81 Springer, Heidelberg.
9. Petersilka M., Gossman U.J., Gross E.U.K. Phys. Rev. Lett. 76:1996;1212.
10. Colwell S.M., Handy N.C., Lee A.E. Phys. Rev. A. 53:1996;1316.
11. Casida M.E., Jamorski C., Casida K.C., Salahub D.R. J. Chem. Phys. 108:1998;4439.
12. Hirata S., Head-Gordon M. Chem. Phys. Lett. 302:1999;375.
13. Van Gisbergen S.J.A., Kootstra J., Schipper F., Gritsenko P.R.T., Snijders O.V., Baerends J.G., J E. Phys. Rev. A. 57:1998;2556.
14. Van Caillie C., Amos D.R. Phys. Chem. Chem. Phys. 2:2000;2123.
15. Daul C. Int. J. Quant. Chem. 52:1994;867.
16. Daul C., Doclo K., Stuckl A. Chong D.P. Recent Advances in Density Functional Methods Part I. 1997;61 World Scientific, Singapore.
17. Kutzler F., Painter G. Phys. Rev. B. 43:1990;6865.
18. The corresponding FORTRAN code is readily available.
19. Perdew J.P. Phys. Rev. B. 33:1986;8822.
20. Perdew P., Wang Y. Phys. Rev. B. 33:1986;8800.
21. Godbout N., Salahub D.R., Andzelm J., Wimmer E. Can. J. Phys. 70:1992;560.
22. Wachters J.H. J. Chem. Phys. 52:1970;1033.
23. Almlof J., Taylor P.R. J. Chem. Phys. 86:1987;4070.
24. Pou-Amerigo R., Merchan M., Nebot-Gil I., Widmark P.O., Roos B. Theor. Chim. Acta. 92:1995;149.
25. A. Koester, M. Krack, M. Leboeuf, B. Zimmermann, AllChem, Universitaet Hannover, 1998.
26. Becke A.D. J. Chem. Phys. 88:1988;2547.
27. Becke A.D., Dickson M.R. J. Chem. Phys. 92:1990;508.
28. C.E. Moore, Ionization Potential and Ionization Limits from the Analysis of Optical Spectra, Natl. Bur. Stand. Ref. Data Ser., Natl. Bur. Stand. (US) Circ. No 34, US GPO, Washington, DC, 1970.