Electronic description using both localized and delocalized orbitals: Application to a transition metal system

Chemical Physics Letters

Volumn 378, Issue 5-6, 2003, Pages 503-508

  Suaud, N ^a   Pastor, G M ^a   Evangelisti, S ^a   Maynau, D ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; NICKEL; TRANSITION ELEMENT;

ACCURACY; ARTICLE; CHEMICAL STRUCTURE; ELECTRON TRANSPORT; MOLECULAR INTERACTION; MOLECULAR PHYSICS;

EID: 0141786844     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.07.011     Document Type: Article

References (24)

1. Maynau D., Evangelisti S., Guilhéry N., Calzado C.J., Malrieu J.P. J. Chem. Phys. 116:2002;10060.
2. Boys S.F. R. Mod. Phys. 32:1960;296.
3. Pipek J., Mezey P.G. J. Chem. Phys. 90:1989;4916.
4. Saebø S., Pulay P. Chem. Phys. Lett. 113:1985;13.
5. Saebø S., Pulay P. J. Chem. Phys. 88:1988;1884.
6. Scuseria G.E., Ayala P.Y. J. Chem. Phys. 111:1999;8330.
7. Schütz M. J. Chem. Phys. 113:2000;9986.
8. Schütz M., Werner H.J. J. Chem. Phys. 114:2001;661.
9. Angeli C., Evangelisti S., Cimiraglia R., Maynau D. J. Chem. Phys. 117:2002;10525.
10. Pitarch-Ruiz J.V., Evangelisti S., Maynau D. Chem. Phys. Lett. 372:2003;22.
11. Malrieu J.P. J. Chem. Phys. 47:1967;4555.
12. Broer R., Maaskant W.J.A. Chem. Phys. 102:1986;103.
13. Miralles J., Castell O., Caballol R., Malrieu J.P. Chem. Phys. 33:1993;172.
14. Li J., Schneider W.-D., Berndt R., Delley B. Phys. Rev. Lett. 80:1998;2893.
15. Madhavan V., Chen W., Jamneala T., Crommie M.F., Wingreen N.S. Science. 280:1998;567.
16. Madhavan V., Chen W., Jamneala T., Crommie M.F., Wingreen N.S. Phys. Rev. B. 64:2001;165412.
17. Nagaoka K.et al. Phys. Rev. Lett. 88:2002;077205.
18. Kondo J. Prog. Theor. Phys. 32:1964;37.
19. Hewson A.C. The Kondo Problem to Heavy Fermions. 1993;Cambridge University Press, Cambridge.
20. Gambardella P., Blanc M., Brune H., Kuhnke K., Kern K. Phys. Rev. B. 61:2000;2254.
21. Pou-Amérigo R., Merchán M., Nebot-Gil I., Widmark P.-O., Roos B.O. Chim. Acta. 92:1995;149.
22. Andersson K.et al. MOLCAS Version 5.4. 2002;Lund University, Sweden.
23. Maynau D.et al. CASDI Suite of Programs. 1999;University of Toulouse, France.
24. J.R. Chavez, private communication.