Exchange coupling in transition-metal complexes via density-functional theory: Comparison and reliability of different basis set approaches

Journal of Chemical Physics

Volumn 123, Issue 7, 2005, Pages

  Ruiz, Eliseo ^a   Rodríguez Fortea, Antonio ^a,c   Tercero, Javier ^a   Cauchy, Thomas ^a   Massobrio, Carlo ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

^c UNIVERSITAT ROVIRA I VIRGILI   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; FUNCTIONAL ASSESSMENT; MATHEMATICAL TECHNIQUES; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION; RELIABILITY;

EXCHANGE COUPLING; EXCHANGE COUPLING CONSTANTS; GAUSSIAN BASIS FUNCTIONS; NUMERICAL BASIS SETS; SPIN DISTRIBUTIONS; TRANSITION-METAL COMPLEXES;

TRANSITION METAL COMPOUNDS;

EID: 34547554941     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1999631     Document Type: Article

References (55)

1. R.M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, 2004).
2. W. Koch and M.C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, 2000).
3. D. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer, Dordrecht, 1994);
4. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
5. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J. M. Soler, Int. J. Quantum Chem. 65, 453 (1997).
6. F. Jensen, Introduction to Computational Chemistry (Wiley, Chichester, 1999);
7. C.J. Cramer, Essentials of Computational Chemistry (Wiley, Chichester, 2002).
8. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
9. I. Ciofini and C. Daul, Coord. Chem. Rev. 238, 187 (2003).
10. E. Ruiz, S. Alvarez, A. Rodríguez-Fortea, P. Alemany, Y. Pouillon, and C. Massobrio, in Magnetism: Molecules to Materials, edited by, J. S. Miller, M. Drillon, (Wiley-VCH, Weinheim, 2001), Vol. 2, p. 227.
11. E. Ruiz, P. Alemany, S. Alvarez, and J. Cano, J. Am. Chem. Soc. 119, 1297 (1997).
12. E. Ruiz, J. Cano, S. Alvarez, A. Caneschi, and D. Gatteschi, J. Am. Chem. Soc. 125, 6791 (2003).
13. C. Massobrio, P. Rabu, M. Drillon, and C. Rovira, J. Phys. Chem. B 103, 9387 (1999).
14. N. A. Spaldin and W. E. Pickett, J. Solid State Chem. 176, 615 (2004).
15. E. Ruiz, M. Llunell, and P. Alemany, J. Solid State Chem. 176, 400 (2003).
16. C. Desplanches, E. Ruiz, A. Rodríguez-Fortea, and S. Alvarez, J. Am. Chem. Soc. 124, 5197 (2002);
17. E. Ruiz, J. Cano, S. Alvarez, and P. Alemany, 120, 11122 (1998).
18. O. Kahn, Molecular Magnetism (VCH, New York, 1993);
19. Models and Experiments, edited by, J. S. Miller, and, M. Drillon, (Wiley-VCH, Weinheim, 2001), Vol. 1;
20. Molecule-Based Materials, edited by, J. S. Miller, and, M. Drillon, (Wiley-VCH, Weinheim, 2001), Vol. 2;
21. Nanosized Magnetic Materials, edited by, J. S. Miller, and, M. Drillon, (Wiley-VCH, Weinheim, 2002), Vol. 3.
22. D. Gatteschi and R. Sessoli, Angew. Chem., Int. Ed. 42, 268 (2003).
23. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).
24. E. Artacho, D. Sánchez-Portal, P. Ordejón, A. García, and J. M. Soler, Phys. Status Solidi A 215, 809 (1999).
25. E. Ruiz, A. Rodríguez-Fortea, J. Cano, and S. Alvarez, J. Phys. Chem. Solids 65, 799 (2004).
26. M. Murugesu, M. Habrych, W. Wernsdorfer, K. A. Abboud, and G. Christou, J. Am. Chem. Soc. 126, 4766 (2004).
27. E. Ruiz, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 20, 1391 (1999).
28. V. Polo, J. Graefenstein, E. Kraka, and D. Cremer, Theor. Chem. Acc. 109, 22 (2003);
29. V. Polo, J. Grafenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett. 352, 469 (2002);
30. V. Polo, E. Kraka, and D. Cremer, Mol. Phys. 100, 1771 (2002);
31. V. Polo, E. Kraka, and D. Cremer, Theor. Chem. Acc. 107, 291 (2002).
32. E. Ruiz, A. Rodríguez-Fortea, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 24, 982 (2003).
33. C. Massobrio and E. Ruiz, Monatsch. Chem. 134, 317 (2003).
34. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al., GAUSSIAN98 (Revision A.11). Gaussian, Inc., Pittsburgh, PA, 1998.
35. A. Schaefer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
36. A. Schaefer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
37. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. 86, 866 (1987);
38. A. Bergner, M. Dolg, W. Kuechle, H. Stoll, and H. Preuss, Mol. Phys. 80, 1431 (1993).
39. P. J. Hay and W. R. Wadt, J. Phys. Chem. 82, 270 (1985).
40. N. Trouiller and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
41. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
42. A. D. Becke, Phys. Rev. A 38, 3098 (1988);
43. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
44. E. Artacho, J.D. Gale, A. García, J. Junquera, R.M. Martin, P. Ordejón, D. Sánchez-Portal, and J.M. Soler, SIESTA v. 1.3, 2003.
45. J. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
46. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
47. J. M. McCusker, J. B. Vincent, E. A. Schmitt et al., J. Am. Chem. Soc. 113, 3012 (1991).
48. H. Torayama, H. Asada, M. Fujiwara, and T. Matsushita, Polyhedron 17, 3859 (1998).
49. K. Wieghardt, U. Bossek, D. Ventur, and J. Weiss, J. Chem. Soc., Chem. Commun. 1985, 347 (1985).
50. S. Blanchard, G. Blondin, E. Riviere, M. Nierlich, and J.-J. Girerd, Inorg. Chem. 42, 4568 (2003).
51. C. Janfelt and F. Jensen, Chem. Phys. Lett. 406, 501 (2005).
52. B. C. Guha, Proc. R. Soc. London, Ser. A 206, 353 (1951);
53. G. de Munno, M. Julve, F. Lloret, F. Faus, M. Verdaguer, and A. Caneschi, Inorg. Chem. 34, 157 (1995);
54. M. Rodríguez, A. Llobet, M. Corbella, A. E. Martell, and J. Reibenspies, 41, 3769 (1999).
55. J. Cano, E. Ruiz, S. Alvarez, and M. Verdaguer, Comments Inorg. Chem. 20, 27 (1998).