Kohn-Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials

Journal of Chemical Physics

Volumn 113, Issue 13, 2000, Pages 5185-5192

  Allen, Mark J ^a   Tozer, David J ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC STABILITY; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; HYDROGEN;

ASYMPTOTIC CORRECTIONS; HYBRID EXCHANGE-CORRELATION FUNCTIONALS; MOLECULAR POTENTIAL;

MOLECULAR DYNAMICS;

EID: 0034299467     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290002     Document Type: Article

References (54)

1. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
2. E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann, in Density Functional Theory, NATO ASI Series, edited by E. K. U. Gross and R. M. Dreizler (Plenum, New York, 1994), p. 149.
3. M. E. Casida, in Recent Advances in Density Functional Methods, Part 1, edited by D. P. Chong (Singapore, World Scientific, 1995), p. 155.
4. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II, Vol. 181 in Topics in Current Chemistry, edited by R. F. Nalewajski (Springer, Berlin, 1996), p. 81.
5. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
6. R. Bauernschmitt, M. Haser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997).
7. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
8. M. Petersilka and E. K. U. Gross, Int. J. Quantum Chem., Symp. 30, 181 (1996).
9. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
10. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
11. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
12. M. E. Casida, K. C. Casida, and D. R. Salahub, Int. J. Quantum Chem. 70, 933 (1998).
13. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
14. S. J. A. van Gisbergen, C. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
15. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
16. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
17. S. A. C. McDowell, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 235, 1 (1995).
18. A. Savin, C. J. Umrigar, and X. Gonze, Chem. Phys. Lett. 288, 391 (1998).
19. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
20. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
21. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
22. A. D. Becke, Phys. Rev. A 38, 3098 (1988); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
23. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11 623 (1994).
24. A. D. Becke, J. Chem. Phys. 98, 5648 (1993); P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11 623 (1994).
25. A. D. Becke, J. Chem. Phys. 107, 8554 (1997).
26. N. C. Handy, M. T. Marron, and H. J. Silverstone, Phys. Rev. 45, 180 (1969).
27. J. Katriel and E. R. Davidson, Proc. Natl. Acad. Sci. USA 77, 4403 (1980).
28. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
29. C-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
30. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
31. P. Politzer and F. AbuAwwad, Theor. Chem. Ace. 99, 83 (1998).
32. D. J. Tozer and N. C. Handy, J. Chem. Phys. 108, 2545 (1998).
33. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andrés, Mol. Phys. 97, 859 (1999).
34. D. J. Tozer, J. Chem. Phys. 112, 3507 (2000).
35. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
36. N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998).
37. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
38. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
39. E. S. Nielsen, P. Jørgensen, and J. Oddershede, J. Chem. Phys. 73, 6238 (1980); K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
40. E. S. Nielsen, P. Jørgensen, and J. Oddershede, J. Chem. Phys. 73, 6238 (1980); K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
41. S. B. Ben-Shlomo and U. Kaldor, J. Chem. Phys. 92, 3680 (1990).
42. D. J. Clouthier and D. A. Ramsay, Annu. Rev. Phys. Chem. 34, 31 (1983); S. Taylor, D. G. Wilden, and J. Comer. Chem. Phys. 70, 291 (1982).
43. D. J. Clouthier and D. A. Ramsay, Annu. Rev. Phys. Chem. 34, 31 (1983); S. Taylor, D. G. Wilden, and J. Comer. Chem. Phys. 70, 291 (1982).
44. L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993).
45. T. Müller, M. Dallos, and H. Lischka, J. Chem. Phys. 110, 7176 (1999).
46. T. H. Dunning, J. Chem. Phys. 55, 716 (1971); S. Huzinaga, ibid. 42, 1293 (1965).
47. T. H. Dunning, J. Chem. Phys. 55, 716 (1971); S. Huzinaga, ibid. 42, 1293 (1965).
48. J. Lorentzon, P.-A. Malmquist, M. Fulscher, and B. O. Roos, Theor. Chim. Acta 91, 91 (1995).
49. B. O. Roos, K. Andersson, and M. P. Fulscher, Chem. Phys. Lett. 192, 5 (1992).
50. O. Christiansen, H. Koch, A. Halkier, P. Jorgensen, T. Helgaker, and A. S. de Meras, J. Chem. Phys. 105, 6921 (1996).
51. M. A. Spackman, J. Chem. Phys. 94, 1288 (1991).
52. C. Van Caillie and R. D. Amos, Chem. Phys. Lett. 291, 71 (1998).
53. A. J. Russell and M. A. Spackman, Mol. Phys. 84, 1239 (1995); 90, 251 (1997).
54. A. J. Russell and M. A. Spackman, Mol. Phys. 84, 1239 (1995); 90, 251 (1997).