An efficient algorithm for the density-functional theory treatment of dispersion interactions

Journal of Chemical Physics

Volumn 130, Issue 12, 2009, Pages

  Gräfenstein, Jürgen ^a   Cremer, Dieter ^b  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b UNIVERSITY OF THE PACIFIC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BINDING ENERGY; DYES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; TIME VARYING SYSTEMS; VAN DER WAALS FORCES; WAVE FUNCTIONS;

BENZENE DIMERS; COMPLETE BASIS-SET LIMITS; COMPLEX FORMS; COORDINATE SPACES; CORRELATION FUNCTIONAL; COUPLED-CLUSTER CALCULATIONS; DENSITY-FUNCTIONAL THEORIES; DISPERSION INTERACTIONS; EFFICIENT ALGORITHMS; ENERGY DERIVATIVES; ENERGY GRADIENTS; EXPERIMENTAL VALUES; FORCE CONSTANTS; FREQUENCY CALCULATIONS; GEOMETRY OPTIMIZATIONS; GRADIENT-BASED; INTERMOLECULAR DISTANCES; LARGE-AMPLITUDE VIBRATIONS; LONG-RANGE CORRELATIONS; PERDEW-BURKE-ERNZERHOF; POSTERIORI; SELF-CONSISTENT FIELDS; STATIONARY POINTS; VAN DER WAALS; ZERO-POINT ENERGIES;

DENSITY FUNCTIONAL THEORY;

BENZENE;

ALGORITHM; ARTICLE; CHEMISTRY; DIMERIZATION; QUANTUM THEORY;

ALGORITHMS; BENZENE; DIMERIZATION; QUANTUM THEORY;

EID: 63649110419     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3079822     Document Type: Article

References (114)

1. S. K. Burley and G. A. Petsko, Science 0036-8075 10.1126/science.3892686 229, 23 (1985).
2. C. A. Hunter, J. Singh, and J. M. Thornton, J. Mol. Biol. 0022-2836 10.1016/0022-2836(91)80179-X 218, 837 (1991).
3. J. -Y. Ortholand, A. M. Z. Slawin, N. Spencer, J. F. Stoddart, and D. J. Williams, Angew. Chem., Int. Ed. Engl. 0570-0833 10.1002/anie.198913941 28, 1394 (1989).
4. E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem., Int. Ed. Engl. 0570-0833 10.1002/anie.200390319 42, 1210 (2003).
5. W. Saenger, Principles of Nucleic Acid Structure (Springer, New York, 1984).
6. B. Askew, P. Ballester, C. Buhr, K. S. Jeong, K. Jones, K. Parris, K. Williams, and J. Rebek, J. Am. Chem. Soc. 0002-7863 10.1021/ja00185a044 111, 1082 (1989).
7. D. B. Smithrud and F. Diederich, J. Am. Chem. Soc. 112, 339 (1990). 0002-7863
8. C. A. Hunter, Chem. Soc. Rev. 0306-0012 10.1039/cs9942300093 23, 101 (1994).
9. J. Rebek, Jr., Chem. Soc. Rev. 0306-0012 10.1039/cs9962500255 25, 255 (1996).
10. P. J. F. Harris, Carbon Nanotubes and Related Structures (Cambridge University Press, Cambridge, 1999).
11. L. S. Lerman, J. Mol. Biol. 3, 18 (1961). 0022-2836
12. M. F. Brana, M. Cacho, A. Gradillas, B. Pascual-Teresa, and A. Ramos, Curr. Pharm. Des. 7, 1745 (2001). 1381-6128
13. For a recent review see, S. Tsuzuki, in Structure and Bonding (Springer, Berlin, 2005), Vol. 115, pp. 149-193.
14. K. C. Janda, J. C. Hemminger, J. S. Winn, S. E. Novick, S. J. Harris, and W. Klemperer, J. Chem. Phys. 0021-9606 10.1063/1.431502 63, 1419 (1975).
15. J. M. Steed, T. A. Dixon, and W. Klemperer, J. Chem. Phys. 0021-9606 10.1063/1.437383 70, 4940 (1979).
16. J. R. Grover, E. A. Walters, and E. T. Hui, J. Phys. Chem. 0022-3654 10.1021/j100296a026 91, 3233 (1987).
17. H. Krause, B. Ernstberger, and H. J. Neusser, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)80010-U 184, 411 (1991).
18. B. F. Henson, G. V. Hartland, V. A. Venturo, and P. M. Felker, J. Chem. Phys. 0021-9606 10.1063/1.463111 97, 2189 (1992).
19. W. Scherzer, O. Kratzschmar, H. L. Selzle, and E. W. Schlag, Z. Naturforsch., A: Phys. Sci. 47, 1248 (1992).
20. E. Arunan and H. S. Gutowsky, J. Chem. Phys. 0021-9606 10.1063/1.465035 98, 4294 (1993).
21. U. Erlekam, M. Frankowski, G. Meijer, and G. von Helden, J. Chem. Phys. 0021-9606 10.1063/1.2198828 124, 171101 (2006).
22. U. Erlekam, M. Frankowski, G. von Helden, and G. Meijer, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b703571c 9, 3786 (2007).
23. S. Tsuzuki, T. Uchimaru, K. Matsumura, M. Mikami, and K. Tanabe, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(00)00170-6 319, 547 (2000).
24. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 0002-7863 10.1021/ja0105212 124, 104 (2002).
25. S. Tsuzuki, T. Uchimaru, K. Sugawara, and M. Mikami, J. Chem. Phys. 0021-9606 10.1063/1.1523057 117, 11216 (2002).
26. M. O. Sinnokrot, E. V. Valeev, and C. D. Sherrill, J. Am. Chem. Soc. 0002-7863 10.1021/ja025896h 124, 10887 (2002).
27. A. Reyes, M. A. Tlenkopatchev, L. Fomina, P. Guadarrama, and S. Fomine, J. Phys. Chem. A 1089-5639 10.1021/jp034810j 107, 7027 (2003).
28. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 1089-5639 10.1021/jp030880e 107, 8377 (2003).
29. M. O. Sinnokrot and C. D. Sherrill, J. Am. Chem. Soc. 0002-7863 10.1021/ja049434a 126, 7690 (2004).
30. S. Tsuzuki, K. Honda, T. Uchimaru, and M. Mikami, J. Chem. Phys. 0021-9606 10.1063/1.1630953 120, 647 (2004).
31. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 1089-5639 10.1021/jp0469517 108, 10200 (2004).
32. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. 0021-9606 10.1063/1.2011396 123, 104307 (2005).
33. R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Phys. Chem. A 1089-5639 10.1021/jp064095o 110, 10345 (2006).
34. J. Grant Hill, J. A. Platts, and H. -J. Werner, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b608623c 8, 4072 (2006).
35. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A 1089-5639 10.1021/jp0610416 110, 10656 (2006).
36. V. Spirko and P. Hobza, ChemPhysChem 1439-4235 10.1002/cphc.200500565 7, 640 (2006).
37. P. Jurečka, J. Sponer, J. Cerny, and P. Hobza, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b600027d 8, 1985 (2006).
38. R. A. DiStasio, Jr., G. von Helden, R. P. Steele, and M. Head-Gordon, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.02.034 437, 277 (2007).
39. W. Z. Wang, M. Pitonak, and P. Hobza, ChemPhysChem 1439-4235 10.1002/cphc.200700415 8, 2107 (2007).
40. T. Janowski and P. Pulay, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2007.09.003 447, 27 (2007).
41. S. Grimme, J. Antony, T. Schwabe, and C. Mück-Lichtenfeld, Org. Biomol. Chem. 1477-0520 10.1039/b615319b 5, 741 (2007).
42. M. Swart, T. van der Wijst, C. Fonseca Guerra, and F. M. Bickelhaupt, J. Mol. Model. 0948-5023 10.1007/s00894-007-0239-y 13, 1245 (2007).
43. J. G. Hill and J. A. Platts, J. Chem. Theory Comput. 1549-9618 10.1021/ct6002737 3, 80 (2007).
44. E. C. Lee, D. Kim, P. Jurecka, P. Tarakeshwar, P. Hobza, and K. S. Kim, J. Phys. Chem. A 1089-5639 10.1021/jp068635t 111, 3446 (2007).
45. L. V. Slipchenko and M. S. Gordon, J. Comput. Chem. 0192-8651 10.1002/jcc.20520 28, 276 (2007).
46. S. Grimme, Angew. Chem., Int. Ed. 1433-7851 10.1002/anie.200705157 47, 3430 (2008).
47. O. Bludsky, M. Rubes, P. Soldan, and P. Nachtigall, J. Chem. Phys. 0021-9606 10.1063/1.2890968 128, 114102 (2008).
48. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.4153 80, 4153 (1998).
49. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.76.102 76, 102 (1996).
50. M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys. 0021-9606 10.1063/1.1501132 117, 6010 (2002).
51. T. Sato, T. Tsuneda, and K. Hirao, Mol. Phys. 0026-8976 10.1080/00268970412331333474 103, 1151 (2005).
52. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. 0021-9606 10.1063/1.2747243 126, 234114 (2007).
53. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004); M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.109902 95, 109902 (2005).
54. D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, and B. I. Lundqvist, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20315 101, 599 (2005).
55. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B 0163-1829 10.1103/PhysRevB.76.125112 76, 125112 (2007).
56. A. Puzder, M. Dion, and D. C. Langreth, J. Chem. Phys. 0021-9606 10.1063/1.2189229 124, 164105 (2006).
57. T. Thonhauser, A. Puzder, and D. C. Langreth, J. Chem. Phys. 0021-9606 10.1063/1.2189230 124, 164106 (2006).
58. S. D. Chakarova and E. Schröder, J. Chem. Phys. 0021-9606 10.1063/1.1835956 122, 054102 (2005); S. Chakarova-Käck, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.146107 96, 146107 (2006).
59. O. Vydrov, Q. Wu, and T. Van Voorhis, J. Chem. Phys. 0021-9606 10.1063/1.2948400 129, 014106 (2008).
60. I. C. Gerber and J. G. ngyán, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2005.09.059 416, 370 (2005).
61. J. G. ngyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 1050-2947 10.1103/PhysRevA.72.012510 72, 012510 (2005).
62. F. Furche and T. Van Voorhis, J. Chem. Phys. 0021-9606 10.1063/1.1884112 122, 164106 (2005).
63. E. R. Johnson and A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.1949201 123, 024101 (2005); E. R. Johnson and A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.2190220 124, 174104 (2006).
64. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.2768530 127, 124108 (2007).
65. X. Xu and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.0308730100 101, 2673 (2004).
66. Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 1089-5639 10.1021/jp048147q 108, 6908 (2004).
67. Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput. 1549-9618 10.1021/ct0502763 2, 364 (2006).
68. I. V. Schweigert, V. F. Lotrich, and R. J. Bartlett, J. Chem. Phys. 0021-9606 10.1063/1.2212936 125, 104108 (2006).
69. O. Gritsenko and E. J. Baerends, J. Chem. Phys. 0021-9606 10.1063/1.2165183 124, 054115 (2006).
70. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 1549-9618 10.1021/ct6002719 3, 289 (2007).
71. H. L. Williams and C. F. Chabalowski, J. Phys. Chem. A 1089-5639 10.1021/jp003883p 105, 646 (2001).
72. A. Heβelmann and G. Jansen, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)01097-7 362, 319 (2002).
73. A. J. Misquitta and K. Szalewicz, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)00533-X 357, 301 (2002).
74. R. Podeszwa, R. Bukowski, and K. Szalewicz, J. Chem. Theory Comput. 1549-9618 10.1021/ct050304h 2, 400 (2006).
75. M. Rubes, O. Bludsky, and P. Nachtigall, ChemPhysChem 1439-4235 10.1002/cphc.200800274 9, 1702 (2008).
76. M. Elstner, P. Hobza, T. Frauenheim, S. Suhai, and E. Karixas, J. Chem. Phys. 0021-9606 10.1063/1.1329889 114, 5149 (2001).
77. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 0021-9606 10.1063/1.1412004 115, 8748 (2001).
78. Q. Wu and W. Yang, J. Chem. Phys. 0021-9606 10.1063/1.1424928 116, 515 (2002).
79. S. Grimme, J. Comput. Chem. 0192-8651 10.1002/jcc.20078 25, 1463 (2004).
80. S. Grimme, J. Comput. Chem. 0192-8651 10.1002/jcc.20495 27, 1787 (2006).
81. M. Pavone, N. Rega, and V. Barone, Chem. Phys. Lett. 452, 333 (2008). 0009-2614
82. S. Kristyan and P. Pulay, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)01027-7 229, 175 (1994).
83. P. Hobza, J. Sponer, and T. Reschel, J. Comput. Chem. 0192-8651 10.1002/jcc.540161102 16, 1315 (1995).
84. J. M. Ṕrez-Jordá and A. D. Becke, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)01402-H 233, 134 (1995).
85. I. Panas, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(95)01013-Y 245, 171 (1995).
86. T. Leininger, H. Stoll, H. -J. Werner, and A. Savin, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(97)00758-6 275, 151 (1997).
87. R. D. Adamson, J. P. Dombroski, and P. M. W. Gill, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096-987X(19990715)20:9<921::AID-JCC3>3.0.CO;2-K 20, 921 (1999).
88. A. Tkatchenko and O. A. von Lilienfeld, Phys. Rev. B 0163-1829 10.1103/PhysRevB.78.045116 78, 045116 (2008).
89. S. Grimme, J. Chem. Phys. 0021-9606 10.1063/1.2148954 124, 034108 (2006).
90. O. A. von Lilienfeld, I. Tavernelli, U. Röthlisberger, and D. Sebastiani, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.93.153004 93, 153004 (2004); I. -C. Lin, M. D. Coutinho-Neto, C. Felsenheimer, O. A. von Lilienfeld, I. Tavernelli, and U. Röthlisberger, Phys. Rev. B 0163-1829 10.1103/PhysRevB.75.205131 75, 205131 (2007).
91. G. A. DiLabio, Chem. Phys. Lett. 455, 348 (2008). 0009-2614
92. E. Engel, A. Hoeck, and R. M. Dreizler, Phys. Rev. A 1050-2947 10.1103/PhysRevA.61.032502 61, 032502 (2000).
93. J. D. Talman and W. F. Shadwick, Phys. Rev. A 1050-2947 10.1103/PhysRevA.14.36 14, 36 (1976).
94. A. Görling and M. Levy, Phys. Rev. A 1050-2947 10.1103/PhysRevA.50. 196 50, 196 (1994).
95. For a review, see D. Cremer, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer, and, P. Schreiner, (Wiley, Chichester, UK, 1998), Vol. 3, p. 1706.
96. S. Grimme, J. Chem. Phys. 0021-9606 10.1063/1.1569242 118, 9095 (2003); S. Grimme, J. Comput. Chem. 0192-8651 10.1002/jcc.10320 24, 1529 (2003).
97. B. W. Hopkins and G. S. Tschumper, J. Phys. Chem. A 1089-5639 10.1021/jp0369084 108, 2941 (2004).
98. P. Hobza, Accurate Interaction Energies of Building Blocks of Biomacromolecules: A Quantum Chemical Study (WATOC 8, Sydney, Australia, 2008).
99. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
100. A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
101. C. Lee, W. Yang, and R. P. Parr, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
102. T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 0021-9606 10.1063/1.479012 110, 10664 (1999).
103. Y. Zhang and W. Yang, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80. 890 80, 890 (1998).
104. J. Toulouse, F. Colonna, and A. Savin, J. Chem. Phys. 0021-9606 10.1063/1.1824896 122, 014110 (2005).
105. E. B. J. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations, The Theory of Infrared and Raman Vibrational Spectroscopy (McGraw-Hill, London, 1955).
106. C. Peng, P. Y. Ayala, H. B. Schlegel, and M. J. Frisch, J. Comput. Chem. 0192-8651 10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0 17, 49 (1996).
107. E. Kraka, J. Gräfenstein, M. Filatov, H. Joo, D. Izotov, J. Gauss, Y. He, A. Wu, V. Polo, L. Olsson, Z. Konkoli, Z. He, and D. Cremer, COLOGNE08, University of the Pacific, Stockton CA, 2008.
108. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00600-8 257, 213 (1996).
109. R. F. W. Bader, Atoms in Molecules, A Quantum Theory (Clarendon, Oxford, 1990).
110. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989).
111. S. F. Boys and F. Bernardi, Mol. Phys. 0026-8976 10.1080/ 00268977000101561 19, 553 (1970).
112. J. -P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 0021-9991 10.1016/0021-9991(77)90098-5 23, 327 (1977).
113. D. Cremer and J. A. Pople, J. Am. Chem. Soc. 0002-7863 10.1021/ja00839a011 97, 1354 (1975).
114. D. Cremer and D. Izotov (unpublished).