Local orbitals for quasi-degenerate systems

Journal of Molecular Structure: THEOCHEM

Volumn 709, Issue 1-3 SPEC. ISS., 2004, Pages 1-10

  Evangelisti, Stefano ^a   Guihéry, Nathalie ^a   Leininger, Thierry ^a   Malrieu, Jean Paul ^a   Maynau, Daniel ^a   Pitarch Ruiz, José Vicente ^a   Suaud, Nicolas ^a   Angeli, Celestino ^b   Cimiraglia, Renzo ^b   Calzado, Carmen J ^c  

^a UNIVERSITÉ PAUL SABATIER   (France)

^b UNIVERSITY OF FERRARA   (Italy)

^c UNIVERSITY OF SEVILLE   (Spain)

Author keywords

Local Orbitals; Multi Reference CI; Quasi Degenerated Systems

Indexed keywords

ALGORITHM; CALCULATION; CONFERENCE PAPER; DENSITY; MOLECULAR BIOLOGY; STANDARDIZATION;

EID: 19944407885     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.12.054     Document Type: Conference Paper

References (30)

1. O. Chavet, R. Daudel, S. Diner, J.-P. Malrieu, in Localization and Delocalization in Quantum Chemistry, D. Reidel Ed., Dordrecht-Holland (1975)
2. S.F. Boys Rev. Mod. Phys. 32 1960 2
3. C. Edminston, and K. Ruedenberg Rev. Mod. Phys. 34 1963 457
4. J. Pipek, and P.G. Mezey J. Chem. Phys. 90 1989 4916
5. J.P. Daudey Chem. Phys. Lett. 24 1974 547
6. J. Rubio, A. Povill, J.P. Malrieu, and P. Reinhardt J. Chem. Phys. 107 1997 10044
7. D. Maynau, S. Evangelisti, N. Guihéry, C.J. Calzado, and J.-P. Malrieu J. Chem. Phys. 116 2002 10060
8. B. Levy, and G. Berthier Int. J. Quant. Chem. 2 1968 307
9. K. Ruedenberg, L.M. Cheung, and T. Elbert Int. J. Quant. Chem. 16 1979 1069
10. N. Guihéry, J.-P. Malrieu, and S. Evangelisti J. Chem, Phys. 119 2003 11088
11. J. Miralles, O. Castell, R. Caballol, and J.P. Malrieu Chem. Phys. 172 1993 33
12. C.J. Calzado, J.F. Sanz, J.P. Malrieu, and F. Illas Chem. Phys. Lett. 307 1999 102
13. I.de P.R. Moreira, F. Illas, C.J. Calzado, J.F. Sanz, J.P. Malrieu, N. Ben Amor, and D. Maynau Phys. Rev. B 59 1999 R6593
14. C.J. Calzado, J. Cabrero, J.P. Malrieu, and R. Caballol J. Chem. Phys. 116 2002 2728
15. V.M. Garcia, O. Castell, R. Caballol, and J.P. Malrieu Chem. Phys. Lett. 238 1995 222
16. J.-V. Pitarch-Ruiz, S. Evangelisti, and D. Maynau Chem. Phys. Lett. 372 2003 22
17. J. Pitarch-Ruiz, S. Evangelisti, and D. Maynau Int. J. Quant. Chem. 97 2003 688
18. N. Suaud, G.M. Pastor, S. Evangelisti, and D. Maynau Chem. Phys. Lett. 378 2003 503
19. P. Gambardella, M. Blanc, H. Brune, K. Kuhnke, and K. Kern Phys. Rev. B 61 2000 2254
20. J. Li, W.-D. Schneider, R. Berndt, and B. Delley Phys. Rev. Lett. 80 1998 2893
21. V. Madhavan, W. Chen, T. Jamneala, M.F. Crommie, and N.S. Wingreen Science 280 1998 567
22. V. Madhavan, W. Chen, T. Jamneala, M.F. Crommie, and N.S. Wingreen Phys. Rev. B 64 2001 165412
23. J. Kondo Prog. Theor. Phys. 32 1964 37
24. A.C. Hewson The Kondo problem to heavy fermions 1993 Cambridge University Press Cambridge
25. C.J. Calzado, S. Evangelisti, and D. Maynau J. Phys. Chem. A 107 2003 7581
26. MOLCAS Version 5.2 K. Andersson, M. Barysz, A. Bernhardsson, M.R.A. Blomberg, Y. Carissan, D.L. Cooper, M. Cossi, T. Fleig, M.P. Flscher, L. Gagliardi, C. de Graaf, B.A. Hess, G. Karlstrm, R. Lindh, P.-. Malmqvist, P. Neogrdy, J. Olsen, B.O. Roos, B. Schimmelpfennig, M. Schtz, L. Seijo, L. Serrano-Andrs, P.E.M. Siegbahn, J. Stlring, T. Thorsteinsson, V. Veryazov, M. Wierzbowska, P.-O. Widmark, Lund University, Sweden (2001).
27. C. Angeli, C.J. Calzado, R. Cimiraglia, S. Evangelisti, and D. Maynau Mol. Phys. 101 2003 1937
28. C. Angeli, S. Evangelisti, R. Cimiraglia, and D. Maynau J. Chem. Phys. 117 2002 10525
29. C. Angeli, C.J. Calzado, R. Cimiraglia, S. Evangelisti, N. Guihéry, J.-P. Malrieu, and D. Maynau J. Comp. Meth. Sci. Engng. 3 2002 1
30. N. Guihéry, J.-P. Malrieu, S. Evangelisti, and D. Maynau Chem. Phys. Lett. 349 2001 555