Double-hybrid density-functional theory with meta-generalized-gradient approximations

Journal of Chemical Physics

Volumn 140, Issue 8, 2014, Pages

  Souvi, Sidi M O ^a,b,c   Sharkas, Kamal ^a,b   Toulouse, Julien ^a,b  

^a SORBONNE UNIVERSITÉ   (France)

^b LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^c INSTITUT DE RADIOPROTECTION ET DE SÛRETÉ NUCLÉAIRE IRSN   (France)

Author keywords

[No Author keywords available]

Indexed keywords

KINETIC ENERGY; KINETICS; LIGHT WEIGHT ROLLING STOCK;

ATOMIZATION ENERGIES; COORDINATE SCALING; CORRELATION FUNCTIONALS; EXCHANGE-CORRELATION DENSITY; HYBRID DENSITY FUNCTIONAL THEORY; KINETIC ENERGY DENSITY; META GENERALIZED GRADIENT APPROXIMATIONS; REACTION BARRIER HEIGHTS;

DENSITY FUNCTIONAL THEORY;

EID: 84896778932     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4865963     Document Type: Article

References (67)

1. S. Grimme, J. Chem. Phys. 124, 034108 (2006). 10.1063/1.2148954
2. R. Peverati and M. Head-Gordon, J. Chem. Phys. 139, 024110 (2013). 10.1063/1.4812689
3. T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 8, 4398 (2006). 10.1039/b608478h
4. D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, and L. Radom, J. Phys. Chem. A 113, 9861 (2009). 10.1021/jp9042864
5. A. Tarnopolsky, A. Karton, R. Sertchook, D. Vuzman, and J. M. L. Martin, J. Phys. Chem. A 112, 3 (2008). 10.1021/jp710179r
6. A. Karton, A. Tarnopolsky, J.-F. Lamère, G. C. Schatz, and J. M. L. Martin, J. Phys. Chem. A 112, 12868 (2008). 10.1021/jp801805p
7. L. Goerigk and S. Grimme, J. Chem. Theory Comput. 7, 291 (2011). 10.1021/ct100466k
8. F. Yu, Int. J. Quantum Chem. 113, 2355 (2013). 10.1002/qua.24460
9. Y. Zhang, X. Xu, and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 106, 4963 (2009). 10.1073/pnas.0901093106
10. I. Y. Zhang, Y. Luo, and X. Xu, J. Chem. Phys. 132, 194105 (2010). 10.1063/1.3424845
11. S. Kozuch, D. Gruzman, and J. M. L. Martin, J. Phys. Chem. C 114, 20801 (2010). 10.1021/jp1070852
12. I. Y. Zhang, X. Xu, Y. Jung, and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 108, 19896 (2011). 10.1073/pnas.1115123108
13. S. Kozuch and J. M. L. Martin, Phys. Chem. Chem. Phys. 13, 20104 (2011). 10.1039/c1cp22592h
14. I. Y. Zhang, N. Q. Su, E. A. G. Brémond, and C. Adamo, J. Chem. Phys. 136, 174103 (2012). 10.1063/1.3703893
15. S. Kozuch and J. M. L. Martin, J. Comput. Chem. 34, 2327 (2013). 10.1002/jcc.23391
16. Y. Zhao, B. J. Lynch, and D. G. Truhlar, J. Phys. Chem. A 108, 4786 (2004). 10.1021/jp049253v
17. Y. Zhao, B. J. Lynch, and D. G. Truhlar, Phys. Chem. Chem. Phys. 7, 43 (2005). 10.1039/b416937a
18. J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 5, 808 (2009). 10.1021/ct800568m
19. J. C. Sancho-García and A. J. Pérez-Jiménez, J. Chem. Phys. 131, 084108 (2009). 10.1063/1.3212881
20. K. Sharkas, J. Toulouse, and A. Savin, J. Chem. Phys. 134, 064113 (2011). 10.1063/1.3544215
21. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
22. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
23. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
24. M. Alipour, J. Phys. Chem. A 117, 2884 (2013). 10.1021/jp4016596
25. C. Adamo and V. Barone, J. Chem. Phys. 108, 664 (1998). 10.1063/1.475428
26. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991).
27. J. Toulouse, K. Sharkas, E. Brémond, and C. Adamo, J. Chem. Phys. 135, 101102 (2011). 10.1063/1.3640019
28. E. Brémond and C. Adamo, J. Chem. Phys. 135, 024106 (2011). 10.1063/1.3604569
29. J.-D. Chai and S.-P. Mao, Chem. Phys. Lett. 538, 121 (2012). 10.1016/j.cplett.2012.04.045
30. E. Fromager, J. Chem. Phys. 135, 244106 (2011). 10.1063/1.3671384
31. Y. Cornaton, O. Franck, A. M. Teale, and E. Fromager, Mol. Phys. 111, 1275 (2013). 10.1080/00268976.2013.783640
32. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
33. A. D. Becke, J. Chem. Phys. 104, 1040 (1996). 10.1063/1.470829
34. A. D. Becke, J. Chem. Phys. 109, 2092 (1998). 10.1063/1.476722
35. A. D. Boese and J. M. L. Martin, J. Chem. Phys. 121, 3405 (2004). 10.1063/1.1774975
36. A. D. Boese and N. C. Handy, J. Chem. Phys. 116, 9559 (2002). 10.1063/1.1476309
37. L. J. Sham, Phys. Rev. A 1, 969 (1970). 10.1103/PhysRevA.1.969
38. A. V. Arbuznikov and M. Kaupp, Chem. Phys. Lett. 381, 495 (2003). 10.1016/j.cplett.2003.10.009
39. R. Neumann, R. H. Nobes, and N. C. Handy, Mol. Phys. 87, 1 (1996). 10.1080/00268979600100011
40. R. Neumann and N. C. Handy, Chem. Phys. Lett. 252, 19 (1996). 10.1016/S0009-2614(96)00181-9
41. C. Adamo, M. Ernzerhof, and G. E. Scuseria, J. Chem. Phys. 112, 2643 (2000). 10.1063/1.480838
42. A. V. Arbuznikov, M. Kaupp, V. G. Malkin, R. Reviakine, and O. L. Malkina, Phys. Chem. Chem. Phys. 4, 5467 (2002). 10.1039/b207171a
43. F. Furche and J. P. Perdew, J. Chem. Phys. 124, 044103 (2006). 10.1063/1.2162161
44. J. Sun, M. Marsman, G. I. Csonka, A. Ruzsinszky, P. Hao, Y.-S. Kim, and G. K. J. P. Perdew, Phys. Rev. B 84, 035117 (2011). 10.1103/PhysRevB.84.035117
45. F. Zahariev, S. S. Leang, and M. S. Gordon, J. Chem. Phys. 138, 244108 (2013). 10.1063/1.4811270
46. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985). 10.1103/PhysRevA.32.2010
47. M. Levy, W. Yang, and R. G. Parr, J. Chem. Phys. 83, 2334 (1985). 10.1063/1.449326
48. M. Levy, Phys. Rev. A 43, 4637 (1991). 10.1103/PhysRevA.43.4637
49. M. Levy and J. P. Perdew, Phys. Rev. B 48, 11638 (1993). 10.1103/PhysRevB.48.11638
50. J. G. Ángyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005). 10.1103/PhysRevA.72.012510
51. E. Fromager and H. J. A. Jensen, Phys. Rev. A 78, 022504 (2008). 10.1103/PhysRevA.78.022504
52. J. G. Ángyán, Phys. Rev. A 78, 022510 (2008). 10.1103/PhysRevA.78.022510
53. See supplementary material at http://dx.doi.org/10.1063/1.4865963 E-JCPSA6-140-031408 for details on the extension of the perturbation theory of Ref. 50 to meta-GGA functionals.
54. P. L. Fast, J. Corchado, M. L. Sanchez, and D. G. Truhlar, J. Phys. Chem. A 103, 3139 (1999). 10.1021/jp9900382
55. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz et al., MOLPRO, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
56. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 107, 8996 (2003). 10.1021/jp035287b
57. The geometries are available in the Minnesota Databases for Chemistry and Solid-State Physics at http://comp.chem.umn.edu/db/.
58. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
59. D. Woon and T. Dunning, J. Chem. Phys. 98, 1358 (1993). 10.1063/1.464303
60. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991). 10.1063/1.460205
61. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997). 10.1063/1.473182
62. S. Ivanov and M. Levy, J. Phys. Chem. A 102, 3151 (1998). 10.1021/jp9731415
63. V. N. Staroverov, G. E. Scuseria, J. P. Perdew, J. Tao, and E. R. Davidson, Phys. Rev. A 70, 012502 (2004). 10.1103/PhysRevA.70.012502
64. T. K. Whittingham and K. Burke, J. Chem. Phys. 122, 134108 (2005). 10.1063/1.1872832
65. V. N. Staroverov, G. E. Scuseria, J. P. Perdew, E. R. Davidson, and J. Katriel, Phys. Rev. A 74, 044501 (2006). 10.1103/PhysRevA.74.044501
66. K. Sharkas, A. Savin, H. J. A. Jensen, and J. Toulouse, J. Chem. Phys. 137, 044104 (2012). 10.1063/1.4733672
67. Y. Cornaton and E. Fromager, "Double hybrid density-functional theory using the Coulomb-attenuating method," Int. J. Quantum Chem. (to be published) [e-print arXiv:1312.0409].