Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

Journal of Chemical Physics

Volumn 131, Issue 3, 2009, Pages

  Janesko, Benjamin G ^a   Henderson, Thomas M ^a   Scuseria, Gustavo E ^a  

^a RICE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CCSD; DENSITY FUNCTIONAL APPROXIMATIONS; DIPOLE-DIPOLE; HYBRID DENSITY; INTERACTION ENERGIES; NON-COVALENT COMPLEXES; NON-COVALENT INTERACTION; RANDOM PHASE APPROXIMATIONS; STATISTICAL ERRORS; VAN DER WAALS;

AUTOMOBILE EXHIBITIONS; BIOLOGICAL SYSTEMS; CHARGE TRANSFER; HYDROGEN; ION EXCHANGE; VAN DER WAALS FORCES;

SET THEORY;

INERT GAS;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, CHEMICAL; NOBLE GASES; QUANTUM THEORY;

EID: 67651146757     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3176514     Document Type: Article

References (81)

1. C. D. Sherrill, Rev. Comput. Chem. 1069-3599 26, 1 (2009). 10.1002/9780470399545.ch1
2. G. S. Tschumper, Rev. Comput. Chem. 1069-3599 26, 39 (2009). 10.1002/9780470399545.ch2
3. P. Jurečka, J. Šponer, J. Čern, and P. Hobza, Phys. Chem. Chem. Phys. 1463-9076 8, 1985 (2006). 10.1039/b600027d
4. G. E. Scuseria and V. N. Staroverov, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by, C. E. Dykstra, G. Frenking, K. S. Kim, and, G. E. Scuseria, (Elsevier, Amsterdam, 2005).
5. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 76, 102 (1996). 10.1103/PhysRevLett.76.102
6. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 92, 246401 (2004). 10.1103/PhysRevLett.92. 246401
7. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 122, 154104 (2005). 10.1063/1.1884601 (Pubitemid 40858251)
8. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 127, 124108 (2007). 10.1063/1.2768530 (Pubitemid 47502651)
9. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B 0163-1829 76, 125112 (2007). 10.1103/PhysRevB.76.125112
10. O. A. Vydrov, Q. Wu, and T. Van Voorhis, J. Chem. Phys. 0021-9606 129, 014106 (2008). 10.1063/1.2948400
11. G. Román-Ṕrez and J. M. Soler, e-print arXiv:0812.0244.
12. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 0021-9606 130, 104105 (2009). 10.1063/1.3079684
13. S. Grimme, J. Chem. Phys. 0021-9606 118, 9095 (2003). 10.1063/1.1569242
14. Y. Jung, R. C. Lochan, A. D. Dutoi, and M. Head-Gordon, J. Chem. Phys. 0021-9606 121, 9793 (2004). 10.1063/1.1809602 (Pubitemid 40001633)
15. Y. Jung, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 0192-8651 28, 1953 (2007). 10.1002/jcc.20590 (Pubitemid 47153592)
16. S. Grimme, J. Comput. Chem. 0192-8651 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)
17. T. Schwabe and S. Grimme, Phys. Chem. Chem. Phys. 1463-9076 9, 3397 (2007). 10.1039/b704725h
18. B. Doser, D. S. Lambrecht, J. Kussmann, and C. Oschenfeld, J. Chem. Phys. 0021-9606 130, 064107 (2009). 10.1063/1.3072903
19. J. Gräfenstein and D. Cremer, J. Chem. Phys. 0021-9606 130, 124105 (2009). 10.1063/1.3079822
20. H. Stoll and A. Savin, in Density Functional Methods in Physics, edited by, R. Dreizler, and, J. da Providencia, (Plenum, New York, 1985), p. 177.
21. A. Savin, in Recent Developments and Applications of Modern Density Functional Theory, edited by, J. M. Seminario, (Elseveir, Amsterdam, 1996), p. 327.
22. T. Leininger, H. Stoll, H. -J. Werner, and A. Savin, Chem. Phys. Lett. 0009-2614 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
23. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 0021-9606 115, 3540 (2001). 10.1063/1.1383587
24. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 0021-9606 118, 8207 (2003) 10.1063/1.1564060; J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 0021-9606 124, 219906(E) (2006). 10.1063/1.2204597
25. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A 1050-2947 70, 062505 (2004). 10.1103/PhysRevA.70.062505 (Pubitemid 40213830)
26. E. Goll, H. -J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 1463-9076 7, 3917 (2005). 10.1039/b509242f
27. J. G. ngyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 1050-2947 72, 012510 (2005). 10.1103/PhysRevA.72.012510 (Pubitemid 41492496)
28. E. Goll, H. -J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin, Chem. Phys. 0301-0104 329, 276 (2006). 10.1016/j.chemphys.2006.05.020
29. I. C. Gerber and J. G. ngyán, J. Chem. Phys. 0021-9606 126, 044103 (2007). 10.1063/1.2431644 (Pubitemid 46372678)
30. T. M. Henderson, A. F. Izmaylov, G. E. Scuseria, and A. Savin, J. Chem. Phys. 0021-9606 127, 221103 (2007). 10.1063/1.2822021 (Pubitemid 350262189)
31. J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, and J. G. ngyán, Phys. Rev. Lett. 0031-9007 102, 096404 (2009). 10.1103/PhysRevLett.102.096404
32. E. Goll, H. -J. Werner, and H. Stoll, Chem. Phys. 0301-0104 346, 257 (2008). 10.1016/j.chemphys.2008.01.038
33. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 0021-9606 116, 1250 (2002). 10.1063/1.1430739 (Pubitemid 34129983)
34. E. Fromager, J. Toulouse, and H. J. A. Jensen, J. Chem. Phys. 0021-9606 126, 074111 (2007). 10.1063/1.2566459 (Pubitemid 46321409)
35. E. Fromager and H. J. A. Jensen, Phys. Rev. A 1050-2947 78, 022504 (2008). 10.1103/PhysRevA.78.022504
36. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, J. Chem. Phys. 0021-9606 107, 5007 (1997). 10.1063/1.474864
37. D. Cremer, Mol. Phys. 0026-8976 99, 1899 (2001). 10.1080/ 00268970110083564 (Pubitemid 35236390)
38. E. J. Baerends and O. V. Gritsenko, J. Chem. Phys. 0021-9606 123, 062202 (2005). 10.1063/1.1904566 (Pubitemid 41231960)
39. G. E. Scuseria, T. M. Henderson, and D. C. Sorensen, J. Chem. Phys. 0021-9606 129, 231101 (2008). 10.1063/1.3043729
40. J. Oddershede, P. Jørgensen, and D. L. Yeager, Comput. Phys. Rep. 0167-7977 2, 33 (1984). 10.1016/0167-7977(84)90003-0
41. P. Ring and P. Schuck, The Nuclear Many-Body Problem (Springer-Verlag, Berlin, 2004).
42. F. Furche, Phys. Rev. B 0163-1829 64, 195120 (2001). 10.1103/PhysRevB.64. 195120
43. J. F. Dobson, J. Wang, B. P. Dinte, K. McLennan, and H. M. Le, Int. J. Quantum Chem. 0020-7608 101, 579 (2005). 10.1002/qua.20314 (Pubitemid 40264534)
44. F. Furche and T. Van Voorhis, J. Chem. Phys. 0021-9606 122, 164106 (2005). 10.1063/1.1884112 (Pubitemid 40890442)
45. F. Furche, J. Chem. Phys. 0021-9606 129, 114105 (2008). 10.1063/1.2977789
46. S. Kurth and J. P. Perdew, Phys. Rev. B 0163-1829 59, 10461 (1999). 10.1103/PhysRevB.59.10461
47. M. Fuchs and X. Gonze, Phys. Rev. B 0163-1829 65, 235109 (2002). 10.1103/PhysRevB.65.235109
48. Y. -M. Niquet, M. Fuchs, and X. Gonze, Phys. Rev. A 1050-2947 68, 032507 (2003). 10.1103/PhysRevA.68.032507
49. M. Fuchs, Y. -M. Niquet, X. Gonze, and K. Burke, J. Chem. Phys. 0021-9606 122, 094116 (2005). 10.1063/1.1858371 (Pubitemid 41042132)
50. J. Harl and G. Kresse, Phys. Rev. B 0163-1829 77, 045136 (2008). 10.1103/PhysRevB.77.045136
51. B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 0021-9606 130, 081105 (2009). 10.1063/1.3090814
52. J. P. Perdew and A. Zunger, Phys. Rev. B 0163-1829 23, 5048 (1981). 10.1103/PhysRevB.23.5048
53. S. Paziani, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. B 0163-1829 73, 155111 (2006). 10.1103/PhysRevB.73.155111
54. A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B 0163-1829 53, 3764 (1996). 10.1103/PhysRevB.53.3764
55. K. T. Tang and J. P. Toennies, J. Chem. Phys. 0021-9606 118, 4976 (2003). 10.1063/1.1543944
56. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 1549-9618 1, 415 (2005). 10.1021/ct049851d
57. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN Development Version, Revision G.01, Gaussian, Inc., Wallingford CT, 2007.
58. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 77, 3865 (1996) 10.1103/PhysRevLett.77.3865; J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 78, 1396 (E) (1997). 10.1103/PhysRevLett. 78.1396
59. S. Grimme, J. Chem. Phys. 0021-9606 124, 034108 (2006). 10.1063/1.2148954 (Pubitemid 43133751)
60. J. P. Perdew and K. Schmidt, in Density Functional Theory and its Application to Materials, edited by, V. Van Doren, C. Van Alsenoy, and, P. Geerlings, (American Institute of Physics, New York, 2001).
61. Y. Zhao and D. G. Truhlar, Theor. Chem. Acc. 1432-881X 120, 215 (2008). 10.1007/s00214-007-0310-x
62. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
63. K. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys. 0021-9606 119, 11113 (2003). 10.1063/1.1622924
64. 6 coefficients evaluated in a different way, with the exponent treated as a fit parameter rather than fixed at 6.
65. S. F. Boys and F. Bernardi, Mol. Phys. 0026-8976 19, 553 (1970). 10.1080/00268977000101561
66. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen, and A. K. Wilson, Chem. Phys. Lett. 0009-2614 286, 243 (1998). 10.1016/S0009-2614(98)00111-0
67. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 0009-2614 302, 437 (1999). 10.1016/S0009-2614(99)00179-7
68. C. Adamo and V. Barone, J. Chem. Phys. 0021-9606 110, 6158 (1999). 10.1063/1.478522
69. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 0021-9606 110, 5029 (1999). 10.1063/1.478401
70. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 0021-9606 125, 234109 (2006). 10.1063/1.2409292 (Pubitemid 46013638)
71. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 1089-5639 107, 8996 (2003) 10.1021/jp035287b; B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 1089-5639 108, 1460(E) (2004). 10.1021/jp0379190
72. A. Dreuw, J. L. Weisman, and M. Head-Gordon, J. Chem. Phys. 0021-9606 119, 2943 (2003). 10.1063/1.1590951
73. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 0031-9007 83, 5455 (1999). 10.1103/PhysRevLett.83.5455
74. A. Görling, Phys. Rev. Lett. 0031-9007 83, 5459 (1999). 10.1103/PhysRevLett.83.5459
75. G. E. Scuseria and H. F. Schaefer, J. Chem. Phys. 0021-9606 90, 3700 (1989). 10.1063/1.455827
76. D. L. Strout and G. E. Scuseria, J. Chem. Phys. 0021-9606 102, 8448 (1995). 10.1063/1.468836
77. P. Y. Ayala and G. E. Scuseria, J. Chem. Phys. 0021-9606 110, 3660 (1999). 10.1063/1.478256
78. G. E. Scuseria and P. Y. Ayala, J. Chem. Phys. 0021-9606 111, 8330 (1999). 10.1063/1.480174
79. K. N. Kudin and G. E. Scuseria, Phys. Rev. B 0163-1829 61, 16440 (2000). 10.1103/PhysRevB.61.16440
80. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 0021-9606 115, 9698 (2001). 10.1063/1.1414369 (Pubitemid 33147330)
81. G. E. Scuseria, J. Phys. Chem. A 1089-5639 103, 4782 (1999). 10.1021/jp990629s