Structure and binding energies in van der Waals dimers: Comparison between density functional theory and correlated ab initio methods

Chemical Physics Letters

Volumn 419, Issue 4-6, 2006, Pages 333-339

  Johnson, Erin R ^a   DiLabio, Gino A ^b  

^a QUEEN S UNIVERSITY   (Canada)

^b NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY (DFT); VAN DER WAALS DIMERS;

BINDING ENERGY; DISPERSIONS; PROBABILITY DENSITY FUNCTION; VAN DER WAALS FORCES;

DIMERS;

EID: 32344436664     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.11.099     Document Type: Article

References (35)

1. W. Kohn, Y. Meir, and D.E. Makarov Phys. Rev. Lett. 80 1998 4153
2. K. Burke, J.P. Perdew, and Y. Wang J.F. Dobson G. Vignale M.P. Das Electronic Density Functional Theory: Recent Progress and New Directions 1998 Plenum Press New York
3. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
4. E.H. Lieb, and S. Oxford Int. J. Quant. Chem. 19 1981 427
5. Y. Andersson, D.C. Langreth, and B.I. Lundqvist Phys. Rev. Lett. 76 1996 102
6. T.A. Wesolowski, and F. Tran J. Chem. Phys. 118 2003 2072 and references therein
7. O.A. van Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani J. Chem. Phys. 122 2005 014113
8. G.A. DiLabio, R.A. Wolkow, and E.R. Johnson J. Chem. Phys. 122 2005 44708 and references therein
9. V.F. Lotrich, R.J. Bartlett, and I. Grabowski Chem. Phys. Lett. 405 2005 43
10. X. Wu, M.C. Vargas, S. Nayak, V. Lotrich, and G. Scoles J. Chem. Phys. 115 2001 8748
11. Q. Wu, and W. Yang J. Chem. Phys. 116 2002 515
12. A.D. Becke Phys. Rev. A 38 1988 3098
13. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
14. A.D. Becke J. Chem. Phys. 98 1993 5648
15. J. Tao, and J.P. Perdew J. Chem. Phys. 122 2005 114102
16. J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
17. E.R. Johnson, and A.D. Becke J. Chem. Phys. 123 2005 024101
18. S. Tsuzuki, and H.P. Lüthi J. Chem. Phys. 114 2001 3949
19. E.R. Johnson, R.A. Wolkow, and G.A. DiLabio Chem. Phys. Lett. 394 2004 334
20. A.D. Boese, and N.C. Handy J. Chem. Phys. 114 2001 5497
21. Y. Zhao, and D.G. Truhlar J. Chem. Theory Comput. 1 2005 415
22. M.J. Frisch Gaussian 03, Revision C.02 2003 Gaussian Inc. Pittsburgh, PA
23. F.A. Hamprecht, A.J. Cohen, D.J. Tozer, and N.C. Handy J. Chem. Phys. 109 1998 6264
24. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553
25. E.R. Johnson, and G.A. DiLabio Chem. Phys. Lett. 397 2004 314
26. J.M.L. Martin Chem. Phys. Lett. 259 1996 669
27. T.J. Giese, and D.M. York Int. J. Quant. Chem. 98 2004 388
28. S. Tsuzuki, T. Uchimaru, M. Mikami, and S. Urata J. Chem. Phys. 116 2002 3309
29. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe J. Am. Chem. Soc. 122 2000 3746
30. S. Tsuzuki, T. Uchimaru, M. Mikami, and K. Tanabe J. Chem. Phys. 109 1998 2169
31. R.G.A. Bone Chem. Phys. Lett. 206 1993 260
32. M.O. Sinnokrot, and C.D. Sherrill J. Phys. Chem. A 108 2004 10200
33. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe J. Am. Chem. Soc. 122 2000 11450
34. W. Klopper, J.G.C.M. Van Duijneveldt-van de Rijdt, and F.B. Van Duijneveldt Phys. Chem. Chem. Phys. 2 2000 2227
35. G.A. DiLabio, P.G. Piva, P. Kruse, and R.A. Wolkow J. Am. Chem. Soc. 126 2004 16048