Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?

Molecular Physics

Volumn 97, Issue 7, 1999, Pages 859-868

  Tozer, David J ^a   Amos, Roger D ^b   Handy, Nicholas C ^b   Roos, Bjorn O ^c   Serrano ANDRES, Luis ^c  

^a DURHAM UNIVERSITY   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c LUND UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001518180     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979909482888     Document Type: Article

References (32)

1. Hamprecht, F. A., Cohen, A. D. J. T., and Handy, N. C., 1998. J. chem. Phys., 109:6264
2. Tozer, D. J., and Handy, N. C., 1998. J. chem. Phys., 109:10180
3. Serrano-Andres, L., Merchan, M., Nebot-Gil, I., Roos, B. O., and Fulscher, M. P., 1993. J. Amer. chem. Soc., 115:6184
4. Serrano-Andres, L., Merchan, M., Fulscher, M., and Roos, B. O., 1993. Chem. Phys. Lett., 211:125
5. Merchan, M., Roos, B. O., McDiarmid, R., and Xing, X., 1996. J. chem. Phys., 104:1791
6. Serrano-Andres, L., and Fluscher, M. P., 1998. J. Amer. chem. Soc., 120:10912
7. Roos, B. O., 1999. Accounts chem. Res., 32:137
8. Gross, E. K. U., and Kohn, W., 1990. Adv. Quantum. Chem., 21:255
9. Gross, E. K. U., Ullrich, C. A., and Grossmann, U. J., 1994. Density Functional Theory, 149New York:Plenum Press.
10. Casida, M. E., 1995. Recent Advances in Density Functional Methods, 155Singapore:World Scientific.
11. Gross, E. K. U., Dobson, J. F., and Petersilka, M., 1996. Density Functional Theory II, 81Berlin:Springer-Verlag.
12. Bauernschmitt, R., and Ahlrichs, R., 1996. Chem. Phys. Lett., 256:454
13. Casida, M. E., Jamorski, C., Casida, K. C., and Salahub, D. R., 1998. J. chem. Phys., 108:4439
14. Perdew, J. P., Parr, R. G., Levy, M., and Balduz, J. L., 1982. Phys. Rev. Lett., 49:1691
15. Perdew, J. P., and Levy, M., 1983. Phys. Rev. Lett., 51:1884
16. Perdew, J. P., and Burke, K., 1996. Intl. J. Quantum Chem., 57:309
17. Slater, J. C., 1964. J. chem. Phys., 41:3199
18. Becke, A. D., 1988. Phys. Rev. A, 38:3098
19. Handy, N. C., and Tozer, D. J., 1999. J. comput. Chem., 20:106
20. Amos, R. D., Alberts, I. L., Andrews, J. S., Colwell, S. M., Handy, N. C., Jayatilaka, D., Knowles, P. J., Kobayashi, R., Laming, G. J., Lee, A. M., Maslen, P. E., Murray, C. W., Palmieri, P., Rice, J. E., Simandiras, E. D., Stone, A. J., Su, M. -D., and Tozer, D. J., 1998. Cadpac6.5, The Cambridge Analytic Derivatives Package, UK:University of Cambridge.
21. Dunning, T.H., Jr. 1971. J. chem. Phys., 55:716
22. Huzinaga, S., 1965. J. chem. Phys., 42:1293
23. Rubio, M., and Roos, B. O., 1999. Molec. Phys., 96:603
24. Bolovinos, A., Tsekeris, P., Pjillis, J., Pantos, E., and Andritsopoulos, G., 1984. J. molec. Spectrosc., 103:240
25. Wiberg, K. B., Stratmann, R. E., and Frisch, M. J., 1998. Chem. Phys. Lett., 297:60
26. Robin, M. B., 1975. Higher Excited States of Polyatomic Molecules, New York:Academic Press.
27. Clark, L. B., 1995. J. Amer. chem. Soc., 17:7974
28. Serrano-Andres, L., and Fulscher, M. P., 1996. J. Amer. chem. Soc., 118:12190
29. Serrano-Andres, L., and Fulscher, M. P., 1996. J. Amer. chem. Soc., 118:12200
30. Ahlrichs, R., Bar, M., Baron, H. P., Bauernschmitt, R., Bocker, S., Ehrig, M., Eichkorn, K., Elliot, S., Haase, F., Haser, M., Horn, H., Huber, C., Huniar, U., Kattanek, M., Kolmel, C., Kollwitz, M., Ochsenfeld, C., Om, H., Schafer, A., Schneider, U., Treutler, O., von Arnim, M., Weigend, F., Weis, P. and Weiss, H. (1997)
31. Kaya, K., and Nakagura, S., 1967. Theoret. chim. Acta, 7:117
32. Demchenko, A. P., 1986. Ultraviolet Spectroscopy of Proteins, Berlin:Springer-Verlag.