Broken-symmetry natural orbital (BSNO)-Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds

Chemical Physics Letters

Volumn 505, Issue 1-3, 2011, Pages 11-15

  Saito, Toru ^a   Yasuda, Natsumi ^a   Nishihara, Satomichi ^a   Yamanaka, Shusuke ^a   Kitagawa, Yasutaka ^a   Kawakami, Takashi ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COPPER (II); COUPLED-CLUSTER SINGLES AND DOUBLES; CU COMPLEXES; EFFECTIVE EXCHANGE INTEGRALS; MAGNETIC INTERACTIONS; MULTI REFERENCE; NATURAL ORBITALS; ORBITALS;

COMPLEXATION;

EXCHANGE COUPLING;

EID: 79952620315     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.02.018     Document Type: Article

References (50)

1. R.H. Holm, P. Kennepohl, and E.I. Solomon Chem. Rev. 96 1996 2239
2. L. Que Jr., and W.B. Tolman Nature 455 2008 333
3. O. Kahn Molecular Magnetism 1993 VCH Pub New York
4. J. Paldus, and X. Li Adv. Chem. Phys. 110 1999 1
5. P. Carsky, J. Paldus, and J. Pitter Recent Progress in Coupled Cluster Methods: Theory and Applications (Challenging and Advances in Computational Chemistry and Physics) 2010 Springer New York
6. U.S. Mahapatra, B. Datta, and D. Mukherjee J. Chem. Phys. 110 1999 1822
7. F.A. Evangelista, W.D. Allen, and H.F. Schaefer III J. Chem. Phys. 125 2006 154113
8. F.A. Evangelista, W.D. Allen, and H.F. Schaefer III J. Chem. Phys. 127 2007 024102
9. T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, and K. Yamaguchi Mol. Phys. 108 2010 2533
10. S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, and K. Yamaguchi Mol. Phys. 108 2010 2559
11. E.I. Solomon Faraday Discuss 148 2011 11
12. C.J. Cramer, M. Włoch, P. Piecuch, C. Puzzarini, and L. Gaugliardi J. Phys. Chem. A 110 2006 1991
13. P.-. Malmqvist, K. Pierloot, A. Rehaman, M. Shahi, C.J. Cramer, and L. Gagliardi J. Chem. Phys. 128 2008 204109
14. T. Yanai, Y. Kurashige, E. Neuscamman, and G.K.L. Chan J. Chem. Phys. 132 2010 024105
15. L. Kong, and M. Nooijen Int. J. Quant. Chem. 108 2008 2097
16. A. Bencini Inorg. Chim. Acta. 361 2008 3820
17. R.D. Willett, and C. Chow Acta Crystallogr. Sect. B 30 1974 207
18. C. Chow, R. Caputo, R.D. Willett, and B.C. Gerstein J. Chem. Phys. 61 1974 271
19. M. Honda, C. Katayama, J. Tanaka, and M. Tanaka Acta Crystallogr. Sect. C 41 1985 197
20. O. Castell, J. Miralles, and R. Caballol Chem. Phys. Lett. 179 1994 377
21. C.J. Calzado, J. Cabrero, J.P. Malrieu, and R. Caballol J. Chem. Phys. 116 2002 2728
22. C.J. Calzado, C. Angeli, D. Taratiel, R. Caballol, and J.P. Malrieu J. Chem. Phys. 131 2009 044327
23. M. Rodriguez, A. Llobet, and M. Corbella Polyhedron 19 2000 2483
24. R. Valero, R. Costa, I. de P.R. Moreira, D.G. Truhlar, F. Illas, J. Chem. Phys. 128 (114 103).
25. P. Rivero, I. de P.R. Moreira, F. Illas, G.E. Scuseria, J. Chem. Phys. 129 (184 110).
26. K. Yamaguchi, Y. Takahara, and T. Fueno V.H. Smith, H.F. Schaefer III K. Morokuma, Appl. Quant. Chem. D. Reidel 1986 Boston MA 155
27. G.D. Purvis III, H. Sekino, and R.J. Bartlett Coll. Czech. Chem. Commun. 53 1988 2203
28. T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, and K. Yamaguchi Chem. Phys. Lett. 498 2010 253
29. J.M. Bofill, and P. Pulay J. Chem. Phys. 90 1989 3637
30. K.A. Brueckner Phys. Rev. 96 1954 508
31. N.C. Handy, J.A. Pople, M. Head-Gordon, K. Raghavachari, and G.W. Trucks Chem. Phys. Lett. 164 1989 185
32. K. Andersson, P.-. Malmqvist, and B.O. Roos J. Chem. Phys. 96 1992 1218
33. T. Saito Chem. Phys. 368 2010 1
34. K. Yamaguchi Chem. Phys. Lett. 33 1975 330
35. F. Weigend, and R. Ahlrichs Phys. Chem. Chem. Phys. 7 2005 3297
36. A. Schafer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
37. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
38. A.D. Becke J. Chem. Phys. 98 1993 1372
39. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1988 479
40. J. Heyd, G. Scuseria, and M. Ernzerhof J. Chem. Phys. 118 2003 8207
41. T. Schwabe, and S. Grimme Phys. Chem. Chem. Phys. 9 2007 3397
42. M.J. Frisch et al., gaussian 09, Revision A.02, Gaussian Inc., Wallingford CT, 2009.
43. K. Hirao Chem. Phys. Lett. 190 1992 374
44. M.W. Schmidt J. Comput. Chem. 14 1993 1347
45. T.D. Crawford J. Comput. Chem. 28 2007 1610
46. H.A. Kramers Physica 1 1934 304
47. P.J. Hay, J.C. Thibeault, and R. Hoffmann J. Am. Chem. Soc. 97 1975 4884
48. K. Yamaguchi, Y. Kitagawa, T. Onishi, H. Isobe, T. Kawakami, H. Nagao, and S. Takamizawa Coord. Chem. Rev. 226 2002 235
49. J. Tahir-Kheli, and W.A. Goddard III Chem. Phys. Lett 472 2009 153 and references therein
50. D.M. Dooley, R.A. Scott, J. Ellinghaus, E.I. Solomon, and H.B. Gray Natl. Acad. Sci. U.S.A. 75 1978 3019