Density functional results for isotropic and anisotropic multipole polarizabilities and C6, C7, and C8 Van der Waals dispersion coefficients for molecules

Journal of Chemical Physics

Volumn 106, Issue 12, 1997, Pages 5091-5101

  Osinga, V P ^a   Van Gisbergen, S J A ^a   Snijders, J G ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001262456     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473555     Document Type: Article

References (54)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. J. M. Pérez-Jordâ and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995).
4. S. Kristyán and P. Pulay, Chem. Phys. Lett. 229, 175 (1994).
5. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995).
6. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
7. Y. Andersson, Ph.D. thesis, Chalmers University of Technology and Göteborg University, Göteborg, Sweden, 1996.
8. B. I. Lundqvist, Y. Andersson, H. Shao, S. Chan, and D. C. Langreth, Int. J. Quantum Chem. 56, 247 (1995).
9. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 76, 102 (1996).
10. E. Huit, Y. Andersson, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. 77, 2029 (1996).
11. J. F. Dobson and B. P. Dinte, Phys. Rev. Lett. 76, 1780 (1996).
12. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory, edited by R. F. Nalewajski, Springer Series "Topics in Current Chemistry" (Springer, Heidelberg, 1996).
13. L. J. Bartolotti, J. Chem. Phys. 80, 5687 (1984).
14. L. J. Bartolotti, L. Ortiz, and Q. Xie, Int. J. Quantum Chem. 49, 449 (1994).
15. E. J. Baerends, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
16. G. te Velde and E. J. Baerends, J. Comput. Phys. 99, 84 (1992).
17. C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques in Computational Chemistry, edited by E. Clementi and G. Corongiu (STEP, Cagliari, Italy, 1995), p. 305.
18. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
19. S. A. C. McDowell, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 235, 1 (1995).
20. S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
21. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
22. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
23. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
24. Ch. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
25. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
26. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
27. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Chem. Phys. Lett. 259, 599 (1996).
28. M.E. Casida, in Recent Advances in Density-Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), p. 155.
29. G. D. Mahan and K. R. Subbaswamy, Local Density Theory of Polariz-ability, (Plenum, New York, 1990).
30. A. Zangwill and P. Soven, Phys. Rev. A 21, 1561 (1980).
31. A. J. Stone, The Theory of Intermolecular Forces (Clarendon, New York, 1996).
32. A. van der Avoird, P. E. S. Wormer, F. Mulder, and R. M. Berns, Top. Curr. Chem. 93, 1 (1980).
33. P. E. S. Wormer, Ph.D. thesis, Katholieke Universiteit, Nijmegen, The Netherlands, 1975.
34. W. Rijks and P. E. S. Wormer, J. Chem. Phys. 88, 5704 (1988).
35. W. Rijks and P. E. S. Wormer, J. Chem. Phys. 90, 6507 (1989).
36. P. E. S. Wormer and H. Hettema, J. Chem. Phys. 97, 5592 (1992).
37. H. Hettema, P. E. S. Wormer, and A. J. Thakkar, Mol. Phys. 80, 533 (1993).
38. V. P. Osinga (unpublished).
39. H. B. G. Casimir and D. Polder, Phys. Rev. 73, 360 (1948).
40. P. E. S. Wormer (private communication).
41. H. Ågren, O. Vahtras, H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 98, 6417 (1993).
42. P. Norman, D. Jonsson, H. Ågren, P. Dahle, K. Ruud, T. Helgaker, and H. Koch, Chem. Phys. Lett. 253, 1 (1996).
43. H. Hettema, Ph.D. thesis, Katholieke Universiteit Nijmegen, 1993.
44. W. J. Meath and A. Kumar, Int. J. Quantum Chem. Symp. 24, 501 (1990).
45. A. Kumar and W. J. Meath, Chem. Phys. 189, 467 (1994).
46. A. Kumar and W. J. Meath, Mol. Phys. 54, 823 (1985).
47. D. M. Bishop and J. Pipin, Int. J. Quantum Chem. 45, 349 (1993).
48. G. Maroulis and A. J. Thakkar, J. Chem. Phys. 89, 7320 (1988).
49. G. Maroulis and A.J. Thakkar, J. Chem. Phys. 92, 812 (1990).
50. G. Maroulis, Theoret. Chim. Acta 84, 245 (1992).
51. G. Maroulis, J. Phys. Chem. 100, 13466 (1996).
52. G. Maroulis, Chem. Phys. Lett. 199, 244 (1992).
53. I. G. John, G. B. Bacskay, and N. S. Hush, Chem. Phys. 51, 49 (1980).
54. A. J. Thakkar, H. Hettema, and P. E. S. Wormer, J. Chem. Phys. 97, 3252 (1992).