Excited-state potential energy curves from time-dependent density-functional theory: A cross section of Formaldehyde's 1A1 manifold

International Journal of Quantum Chemistry

Volumn 70, Issue 4-5, 1998, Pages 919-924

  Casida, Mark E ^a   Casida, Kim C ^b   Salahub, Dennis R ^b  

^a École Polytechnique de Montréal

^b NONE

Author keywords

Avoided crossings; Excited state surfaces; Time dependent density functional theory

Indexed keywords

EID: 3343014905     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<933::aid-qua39>3.0.co;2-z     Document Type: Article

References (56)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
4. R. P. Messmer and D. R. Salahub, J. Chem. Phys. 65, 779 (1976).
5. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
6. C. Daul, Int. J. Quant. Chem. 52, 867 (1994).
7. C. A. Daul, K. G. Doclo, and A. C. Stuuckel, in Recent Advances in Density Functional Methods, Part II, D. P. Chong, Ed. (World Scientific, Singapore, 1997), p. 61.
8. A. Bencini, F. Totti, C. A. Daul, P. Fantucci, and V. Barone, Inorg. Chem. 36, 5022 (1997).
9. A. Zangwill and P. Soven, Phys. Rev. A 21, 156 (1980).
10. K. Nuroh, M. J. Stott, and E. Zaremba, Phys. Rev. Lett. 49, 862 (1982).
11. G. Bertsch, Comp. Phys. Comm. 60, 247 (1990).
12. M. Brack, Rev. Mod. Phys. 65, 677 (1993).
13. A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás, and S. G. Louie, Phys. Rev. Lett. 77, 247 (1996).
14. A. Liebsch, Electronic Excitations at Metal Surfaces (Plenum, New York, 1997).
15. Z. H. Levine and P. Soven, Phys. Rev. Lett. 50, 2074 (1983).
16. Z. H. Levine and P. Soven, Phys. Rev. A 29, 625 (1984).
17. V. Peuckert, J. Phys. C 11, 4945 (1978).
18. S. Chakravarty, M. B. Fogel, and W. Kohn, Phys. Rev. Lett. 43, 775 (1979).
19. L. J. Bartolotti, Phys. Rev. A 24, 1661 (1981).
20. L. J. Bartolotti, Phys. Rev. A 26, 2243 (1982).
21. B. H. Deb and S. K. Ghosh, J. Chem. Phys. 77, 342 (1982).
22. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
23. H. Kohl and R. M. Dreizler, Phys. Rev. Lett, 56, 1993 (1986).
24. A. K. Dhara and S. K. Ghosh, Phys. Rev. A 35, 442 (1987).
25. D. Mearns and W. Kohn, Phys. Rev. A 35, 4796 (1987).
26. R. van Leeuwen, Phys. Rev. Lett. 80, 1280 (1998).
27. E. K. U. Gross and W. Kohn, Adv. Quant. Chem. 21, 255 (1990).
28. E. K. U. Gross, C. A. Ullrich, and U. J. Gossmann, in Density Functional Theory, E. K. U. Gross and R. M. Dreizler, Eds., NATO ASI Series (Plenum, New York, 1994), p. 149.
29. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II, Vol. 181 of Topics in Current Chemistry, R. F. Nalewajski, Ed. (Springer, Berlin, 1996), p. 81.
30. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, D. P. Chong, Ed. (Singapore, World Scientific, 1995), p. 155.
31. C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
32. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry, Vol. 4, J. M. Seminario, Ed. (Elsevier Science, Amsterdam, 1996) p. 391.
33. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
34. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
35. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
36. 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).
37. M. E. Casida and D. R. Salahub, to appear.
38. M. R. J. Hachey, P. J. Bruna, and R Grein, J. Phys. Chem. 99, 8050 (1995).
39. M. R. J. Hachey and F. Grein, Chem. Phys. Lett. 256, 179 (1996).
40. F. Grein and M. R. J. Hachey, Int. J. Quant. Chem. Symp. 30, 1661 (1996).
41. M. E. Casida, C. Jamorski, and D. R. Salahub, deMon-DynaRho version 2, University of Montreal.
42. (a) A. St-Amant and D. R. Salahub, Chem. Phys. Lett. 169, 387 (1990);
43. (b) Alain St-Amant, Ph.D. Thesis, University of Montreal (1992);
44. (c) M. E. Casida, C. Daul, A. Goursot, A. Koester, L. G. M. Pettersson, E. Proynov, A. St-Amant, and D. R. Salahub principal authors, H. Duarte, N. Godbout, J. Guari, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, M. Nyberg, L. Pedocchi, F. Sim, L. Triguero, and A. Vela contributing authors, deMon-KS version 4.0, deMon Software, 1997.
45. Added to deMon-KS by Mats Nyberg and Lars G. M. Pettersson.
46. A. J. Sadlej, Coll. Czech. Chem. Comm, 53, 1995 (1988).
47. A. Sadlej, Theor. Chim. Acta 79, 123 (1991).
48. J. Chem. Phys. 23, 1997 (1955).
49. D. C. Moule and A. D. Walsh, Chem. Rev. 75, 67 (1975).
50. C. Filippi, C. J. Umrigar, and X. Gonze, J. Chem. Phys. 107, 9994 (1997).
51. A. Savin, C. J. Umrigar, and X. Gonze, in Electronic Density Functional Theory: Recent Progress and New Directions, J. F. Dobson, G. Vignale, and M. P. Das, Eds. (Plenum, New York, 1997).
52. Unpublished calculations by the authors.
53. M. Hachey, P. J. Bruna, and F. Grein, J. Chem. Soc. Faraday Trans. 90, 683 (1994).
54. M. R. J. Hachey, P. J. Bruna, and F. Grein, J. Molec. Spectr. 176, 375 (1996).
55. C. R. Brundle, M. R. Robin, N. A. Kuebler, and H. Basch, J. Am. Chem. Soc. 94, 1452 (1972).
56. P. J. Bruna, M. R. J. Hachey, and F. Grein, J. Phys. Chem. 99, 16576 (1995).