Wood-Boring ab initio model potential relativistic treatment of Ce and CeO

Chemical Physics Letters

Volumn 299, Issue 6, 1999, Pages 613-622

  Díaz Megías, Simón ^a   Seijo, Luis ^a  

^a UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038035004     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(98)01338-4     Document Type: Article

References (27)

1. Huzinaga S., Barandiarán Z., Seijo L., Klobukowski M. J. Chem. Phys. 86:1987;2132.
2. Huzinaga S., Cantu A.A. J. Chem. Phys. 55:1971;5543.
3. Cowan R.D., Griffin D.C. J. Opt. Soc. Am. 66:1976;1010.
4. Wood J.H., Boring A.M. Phys. Rev. B. 18:1978;2701.
5. Katsuki S., Huzinaga S. Chem. Phys. Lett. 147:1988;597.
6. Seijo L. J. Chem. Phys. 102:1995;8078.
7. Barandiarán Z., Seijo L., Huzinaga S. J. Chem. Phys. 93:1990;5843.
8. Barandiarán Z., Seijo L. Can. J. Chem. 70:1992;409.
9. M. Casarrubios, L. Seijo, J. Chem. Phys., in press.
10. Rakowitz F., Casarrubios M., Seijo L., Marian C.M. J. Chem. Phys. 108:1998;7980.
11. Dolg M., Stoll H., Preuss H. J. Chem. Phys. 90:1989;1730.
12. Roothaan C.C.J. Rev. Mod. Phys. 32:1960;179.
13. Dolg M., Stoll H., Preuss H. J. Mol. Struct.: THEOCHEM. 231:1991;243.
14. Pitzer R.M., Winter N.W. J. Phys. Chem. 92:1988;3061.
15. Llusar R., Casarrubios M., Barandiarán Z., Seijo L. J. Chem. Phys. 105:1996;5321.
16. Rakowitz F., Marian C.M. Chem. Phys. 225:1997;223.
17. Detailed core AIMP and valence basis set data libraries in electronic format are available from the authors upon request or directly at the address http://www.qui.uam.es/Data/AIMPLibs.html.
18. COLUMBUS suite of programs. (ARGOS, CNVRT, SCFPQ, LSTRN, CGDBG, and CIDBG.) R.M. Pitzer (principal author). See: A.H.H. Chang, R.M. Pitzer, J. Am. Chem. Soc. 111 (1989) 2500, and references therein for a description. CNVRT and LSTRN have been adapted to handle ECPAIMP (Ref. ) integrals by L. Seijo. CIDBG has been modified for spin-free-state-shifted spin-orbit CI calculations by M. Casarrubios.
19. R.D. Cowan, in: The Theory of Atomic Structure and Spectra University of California Press, Berkeley, 1981, Chap. 8 and 16.
20. MOLCAS version 4, K. Andersson, M.R.A. Blomberg, M.P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvis t, P. Neogrády, J. Olsen, B.O. Roos, A.J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andrés, P.E.M. Siegbahn, P.-O. Widmark, Lund University, Sweden, 1997.
21. Sakai Y., Miyoshi E., Tatewaki H. J. Mol. Struct.: THEOCHEM. 451:1998;143.
22. Ahlrichs R., Scharf P., Ehrhardt C. J. Chem. Phys. 82:1985;890.
23. Gdanitz R.J., Ahlrichs R. Chem. Phys. Lett. 143:1988;413.
24. ECPAIMP is an integral program for ECP and AIMP calculations written by L.G.M. Pettersson, L. Seijo, M.A. Nygren.
25. W.C. Martin, R. Zalubas, L. Hagan, Atomic Energy Levels - The Rare Earth Elements, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. No. 60 (U.S. GPO, Washington, D.C., 1978).
26. Davidson E.R. J. Comput. Phys. 17:1975;87.
27. K.P. Huber, G. Herzberg, Molecular spectra and molecular structure of diatomic molecules, Van Nostrand, New York, 1979.