Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

Journal of Chemical Physics

Volumn 137, Issue 1, 2012, Pages

  Arabi, Alya A ^a   Becke, Axel D ^a  

^a DALHOUSIE UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; DISPERSION INTERACTION; EQUILIBRIUM GEOMETRIES; NON EQUILIBRIUM; RELATIVE ERRORS; TWO PARAMETER; VAN DER WAALS; VAN DER WAALS COMPLEX;

DENSITY FUNCTIONAL THEORY; DISPERSIONS; THERMOCHEMISTRY; VAN DER WAALS FORCES;

GEOMETRY;

EID: 84863669024     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731342     Document Type: Article

References (27)

1. P. Pulay and S. Kristyan, Chem. Phys. Lett. 229, 175 (1994). 10.1016/0009-2614(94)01027-7
2. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Chem. Phys. Lett. 394, 334 (2004). 10.1016/j.cplett.2004.07.029
3. X. Xu and W. A. Goddard, Proc. Natl. Acad. Sci. U.S.A. 101, 2673 (2004). 10.1073/pnas.0308730100 (Pubitemid 38327668)
4. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008). 10.1007/s00214-007-0310-x
5. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
6. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B 76, 125112 (2007). 10.1103/PhysRevB.76.125112
7. T. Sato and H. Nakai, J. Chem. Phys. 131, 224104 (2009). 10.1063/1.3269802
8. A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005). 10.1063/1.2065267 (Pubitemid 41716911)
9. E. R. Johnson and A. D. Becke, J. Chem. Phys. 124, 174104 (2006). 10.1063/1.2190220
10. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007). 10.1063/1.2795701 (Pubitemid 351260743)
11. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
12. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
13. F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 6, 1081 (2010). 10.1021/ct900699r
14. A. D. Becke, A. A. Arabi, and F. O. Kannemann, Can. J. Chem. 88, 1057 (2010). 10.1139/V10-073
15. L. F. Molnar, X. He, B. Wang, and K. M. Merz, J. Chem. Phys. 131, 065102 (2009). 10.1063/1.3173809
16. L. Grafova, M. Pitonak, J. Rezac, and P. Hobza, J. Chem. Theory Comput. 6, 2365 (2010). 10.1021/ct1002253
17. J. Rezac, K. E. Riley, and P. Hobza, J. Chem. Theory Comput. 7, 2427 (2011). 10.1021/ct2002946
18. J. Sarabadani, A. Naji, R. Asgari, and R. Podgornik, Phys. Rev. B 84, 155407 (2011). 10.1103/PhysRevB.84.155407
19. P. Jurecka, J. Sponer, J. Cerny, and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
20. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2009.
21. J. Kong, Z. Gan, E. Proynov, M. Freindorf, and T. R. Furlani, Phys. Rev. A 79, 042510 (2009). 10.1103/PhysRevA.79.042510
22. A. Hesselmann, J. Chem. Phys. 136, 014104 (2012). 10.1063/1.3672236
23. E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005). 10.1063/1.1949201 (Pubitemid 41107698)
24. F. O. Kannemann and A. D. Becke, J. Chem. Theory Comput. 5, 719 (2009). 10.1021/ct800522r
25. S. Grimme, J. Chem. Phys. 118, 9095 (2003). 10.1063/1.1569242
26. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
27. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785