Improved supermolecular second order Møller-Plesset intermolecular interaction energies using time-dependent density functional response theory

Journal of Chemical Physics

Volumn 128, Issue 14, 2008, Pages

  Heßelmann, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; DENSITY FUNCTIONAL THEORY; ELECTRON CORRELATIONS; EXCHANGE INTERACTIONS; MONOMERS; SUPRAMOLECULAR CHEMISTRY; TIME DOMAIN ANALYSIS;

COUPLED DISPERSION ENERGY; DENSITY FUNCTIONAL RESPONSE THEORY; EXCHANGE CORRELATION; INTERMOLECULAR INTERACTION ENERGY;

MOLECULAR INTERACTIONS;

EID: 42149175886     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2905808     Document Type: Article

References (56)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
2. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Heidelberg, 1990).
3. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, New York, 2001).
4. S. Tsuzuki and H. P. Lüthi, J. Chem. Phys. 114, 3949 (2001).
5. T. van Mourik and R. J. Gdanitz, J. Chem. Phys. 116, 9620 (2002).
6. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 115, 8748 (2001).
7. Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002).
8. S. Grimme, J. Comput. Chem. 25, 1463 (2004).
9. R. Ahlrichs, R. Penco, and G. Scoles, Chem. Phys. 19, 119 (1977).
10. W. T. M. Mooij, F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and B. P. van Eijck, J. Phys. Chem. A 103, 9872 (1999).
11. A. D. Becke and E. R. Johnson, J. Chem. Phys. 122, 154104 (2005).
12. A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007).
13. J. G. ngyán, J. Chem. Phys. 127, 024108 (2007).
14. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
15. D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, and B. I. Lundqvist, Int. J. Quantum Chem. 101, 599 (2004).
16. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).
17. R. J. Bartlett, V. F. Lotrich, and I. V. Schweigert, J. Chem. Phys. 123, 062205 (2005).
18. R. J. Bartlett, I. V. Schweigert, and V. F. Lotrich, J. Mol. Struct.: THEOCHEM 771, 1 (2006).
19. F. Furche, Phys. Rev. B 64, 195120 (2001).
20. Y. M. Niquet, M. Fuchs, and X. Gonze, Phys. Rev. A 68, 032507 (2003).
21. F. Furche and T. Van Voorhis, J. Chem. Phys. 122, 164106 (2005).
22. S. Grimme, J. Chem. Phys. 124, 034108 (2006).
23. J. G. ngyán, I. C. Gerber, A. Savin, and J. Toulouse, Phys. Rev. A 72, 012510 (2005).
24. J. Toulouse, F. Colonna, and A. Savin, Phys. Rev. A 70, 062505 (2004).
25. E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin, Chem. Phys. 329, 276 (2006).
26. A. Heßelmann and G. Jansen, Phys. Chem. Chem. Phys. 5, 5010 (2003).
27. A. Heßelmann, G. Jansen, and M. Schütz, J. Chem. Phys. 122, 014103 (2005).
28. A. Heßelmann, Ph.D. thesis, Universität Duisburg-Essen, 2003.
29. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. (Washington, D.C.) 94, 1887 (1994).
30. K. Szalewicz, K. Patkowski, and B. Jeziorski, Struct. Bonding (Berlin) 116, 43 (2005).
31. A. J. Misquitta, B. Jeziorski, and K. Szalewicz, Phys. Rev. Lett. 91, 033201 (2003).
32. G. Jansen and A. Heßelmann, J. Phys. Chem. A 105, 11156 (2001).
33. G. W. M. Vissers, A. Heßelmann, G. Jansen, P. E. S. Wormer, and A. van der Avoird, J. Chem. Phys. 122, 054306 (2005).
34. A. Heßelmann, G. Jansen, and M. Schütz, J. Am. Chem. Soc. 128, 11730 (2006).
35. G. Chalasinski and M. M. Szczesniak, Mol. Phys. 63, 205 (1987).
36. S. M. Cybulski, G. Chalasinski, and R. Moszynski, J. Chem. Phys. 92, 4357 (1990).
37. S. M. Cybulski and M. L. Lytle, J. Chem. Phys. 127, 141102 (2007).
38. A. Heßelmann and G. Jansen, Chem. Phys. Lett. 367, 778 (2003).
39. T. van Mourik, A. K. Wilson, and T. H. Dunning, Jr., Mol. Phys. 96, 529 (1999).
40. T. P. Haley, E. R. Graybill, and S. M. Cybulski, J. Chem. Phys. 124, 204301 (2006).
41. W. Kohn, Y. Meir, and D. E. Makarov, Phys. Rev. Lett. 80, 4153 (1998).
42. M. Jaszunski and R. McWeeny, Mol. Phys. 55, 1275 (1985).
43. P. J. Knowles and W. J. Meath, Mol. Phys. 59, 965 (1986).
44. G. D. Zeiss and W. J. Meath, Mol. Phys. 33, 1155 (1977).
45. A. Kumar and W. J. Meath, Mol. Phys. 54, 823 (1985).
46. F. Della Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
47. A. Heßelmann and G. Jansen, J. Chem. Phys. 112, 6949 (2000).
48. S. Rybak, B. Jeziorski, and K. Szalewicz, J. Chem. Phys. 95, 6576 (1991).
49. W. Klopper, M. Quack, and M. A. Suhm, J. Chem. Phys. 108, 10098 (1998).
50. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
51. M. Torheyden and G. Jansen, Theor. Chem. Acc. 104, 370 (2000).
52. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
53. H.-J. Werner, P. J. Knowles, R. Lindh, M. Schütz, P. Celani, T. Korona, F. R. Manby, G. Rauhut, R. D. Amos, A. Bernhardsson, MOLPRO, version 2006.2, a package of ab initio programs (2006), see http://www.molpro.net.
54. P. Jurecka and P. Hobza, J. Am. Chem. Soc. 125, 15608 (2003).
55. R. Bukowski, R. Podeszwa, and K. Szalewicz, Chem. Phys. Lett. 414, 111 (2005).
56. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003).