Dispersion-free component of non-covalent interaction via mutual polarization of fragment densities

Journal of Chemical Physics

Volumn 136, Issue 20, 2012, Pages

  Modrzejewski, Marcin ^a   Rajchel, Łukasz ^b,c   Szczȩśniak, Małgorzata M ^d   Chałasiski, Grzegorz ^a  

^a UNIVERSITY OF WARSAW   (Poland)

^b UNIVERSITY OF DUISBURG ESSEN   (Germany)

^c UNIVERSITY OF WARSAW   (Poland)

^d OAKLAND UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BONDED SYSTEMS; CONVERGENCE PROBLEMS; MUTUAL POLARIZATION; NON-COVALENT INTERACTION; NUMERICAL ALGORITHMS;

ALGORITHMS; DENSITY FUNCTIONAL THEORY;

DISPERSIONS;

EID: 84862556358     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4705282     Document Type: Article

References (55)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1962). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. L. Goerigk and S. Grimme, Phys. Chem. Chem. Phys. 13, 6670 (2011). 10.1039/c0cp02984j
4. W. Koch and M. C. Holthausen, A Chemists Guide to Density Functional Theory (Wiley-VCH, Weinheim, 2001).
5. J. P. Perdew and S. Kurth, Density functionals for non-relativistic Coulomb systems in the new century., in A Primer in Density Functional Theory, Lecture Notes in Physics Vol. 620 (Springer, Berlin, 2003), pp. 1-55.
6. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994). 10.1016/0009-2614(94)01027-7
7. P. Hobza and J. poner, Chem. Rev. 99, 3247 (1999). 10.1021/cr9800255
8. M. Allen and D. Tozer, J. Chem. Phys. 117, 11113 (2002). 10.1063/1.1522715
9. A. J. Cohen, P. Mori-Sánchez, and W. Yang, Chem. Rev. 112, 289 (2012). 10.1021/cr200107z
10. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
11. 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
12. O. Vydrov and T. Van Voorhis, Phys. Rev. Lett. 103, 063004 (2009). 10.1103/PhysRevLett.103.063004
13. O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger, and D. Sebastiani, Phys. Rev. Lett. 93, 153004 (2004). 10.1103/PhysRevLett.93.153004
14. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001). 10.1063/1.1412004
15. S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
16. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005). 10.1063/1.1884601
17. A. J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. 91, 033201 (2003). 10.1103/PhysRevLett.91.033201
18. A. Heelmann and G. Jansen, Chem. Phys. Lett. 367, 778 (2003). 10.1016/S0009-2614(02)01796-7
19. L. A. Burns, Á. Vázquez-Mayagoitia, B. G. Sumpter, and C. D. Sherrill, J. Chem. Phys. 134, 084107 (2011). 10.1063/1.3545971
20. M. Kamiya, T. Tsuneda, and K. Hirao, J. Chem. Phys. 117, 6010 (2002). 10.1063/1.1501132
21. K. Pernal, R. Podeszwa, K. Patkowski, and K. Szalewicz, Phys. Rev. Lett. 103, 263201 (2009). 10.1103/PhysRevLett.103.263201
22. A. Rajchel, P. uchowski, M. Szczȩniak, and G. Chaasiski, Phys. Rev. Lett. 104, 163001 (2010). 10.1103/PhysRevLett.104.163001
23. A. Rajchel, P. uchowski, M. Szczȩniak, and G. Chaasiski, Chem. Phys. Lett. 486, 160 (2010). 10.1016/j.cplett.2009.12.083
24. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587
25. P. Nozières and D. Pines, Phys. Rev. 111, 442 (1958). 10.1103/PhysRev.111.442
26. H. Stoll and A. Savin, in Density Functional Methods in Physics, NATO Advanced Studies Institute Series B: Physics, Vol. 123, edited by, R. M. Dreizler, and, J. da Providencia, (Plenum, New York, 1985), p. 177.
27. I. Panas, Chem. Phys. Lett. 245, 171 (1995). 10.1016/0009-2614(95)01013-Y
28. R. D. Adamson, J. P. Dombroski, and P. M. W. Gill, Chem. Phys. Lett. 254, 329 (1996). 10.1016/0009-2614(96)00280-1
29. E. Goll, H.-J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 7, 3917 (2005). 10.1039/B509242F
30. Y. Zhao and D. Truhlar, J. Phys. Chem. A 109, 5656 (2005). 10.1021/jp050536c
31. Y. Zhao and D. Truhlar, J. Chem. Theory Comput. 1, 415 (2005). 10.1021/ct049851d
32. M. Gutowski and L. Piela, Mol. Phys. 64, 337 (1988). 10.1080/ 00268978800100263
33. T. Wesoowski and J. Weber, Chem. Phys. Lett. 248, 71 (1996). 10.1016/0009-2614(95)01281-8
34. J. Pipek and P. Mezey, J. Chem. Phys. 90, 4916 (1989). 10.1063/1.456588
35. D. Kleier, T. Halgren, J. Hall Jr., and W. Lipscomb, J. Chem. Phys. 61, 3905 (1974). 10.1063/1.1681683
36. S. Host, J. Olsen, B. Jansík, L. Thogersen, P. Jorgensen, and T. Helgaker, J. Chem. Phys. 129, 124106 (2008). 10.1063/1.2974099
37. S. Host, B. Jansík, J. Olsen, P. Jorgensen, S. Reine, and T. Helgaker, Phys. Chem. Chem. Phys. 10, 5344 (2008). 10.1039/B807639A
38. C. Moler and C. Van Loan, SIAM Review 45, 3 (2003). 10.1137/ S00361445024180
39. H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
40. B. Jeziorski, R. Moszyski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994). 10.1021/cr00031a008
41. A. J. Misquitta and K. Szalewicz, Chem. Phys. Lett. 357, 301 (2002). 10.1016/S0009-2614(02)00533-X
42. G. Jansen and A. Heelmann, J. Phys. Chem. A 105, 11156 (2001). 10.1021/jp0112774
43. R. Podeszwa, K. Pernal, K. Patkowski, and K. Szalewicz, J. Phys. Chem. Lett. 1, 550 (2010). 10.1021/jz9002444
44. D. N. Snyder, M. M. Szczȩniak, and G. Chaasiski, J. Chem. Phys. 130, 224704 (2009). 10.1063/1.3152122
45. R.-F. Liu, C. Franzese, R. Malek, P. S. uchowski, J. G. Ángyán, M. M. Szczȩniak, and G. Chaasiski, J. Chem. Theory Comput. 7, 2399 (2011). 10.1021/ct200243s
46. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
47. Y. Zhao and D. Truhlar, Theor. Chem. Acc. 1, 215 (2008). 10.1007/s00214-007-0310-x
48. J. Hepburn, G. Scoles, and R. Penco, Chem. Phys. Lett. 36, 451 (1975). 10.1016/0009-2614(75)80278-8
49. R. Ahlrichs, R. Penco, and G. Scoles, Chem. Phys. 19, 119 (1977). 10.1016/0301-0104(77)85124-0
50. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
51. E. Ruiz, D. R. Salahub, and A. Vela, J. Phys. Chem. 100, 12265 (1996). 10.1021/jp9533077
52. J. Perdew, R. Parr, M. Levy, and J. Balduz Jr., Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
53. A. Cohen, P. Mori-Sánchez, and W. Yang, Phys. Rev. B 77, 115123 (2008). 10.1103/PhysRevB.77.115123
54. A. Cohen, P. Mori-Sánchez, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
55. M. Valiev, E. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H. V. Dam, D. Wang, J. Nieplocha, E. Apra, T. Windus, and W. de Jong, Comp. Phys. Comm. 181, 1477 (2010). 10.1016/j.cpc.2010.04.018