Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation

Chemical Physics Letters

Volumn 461, Issue 4-6, 2008, Pages 338-342

  Giesbertz, K J H ^a   Baerends, E J ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; EXCITATION ENERGY; EXCITED STATES; PROBABILITY DENSITY FUNCTION;

BOND DISSOCIATION; ELECTRON PAIRS; EQUILIBRIUM GEOMETRIES; ERROR CANCELLATION; GROUND-STATE ENERGIES; R CURVES; TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY (TD-DFT);

DENSITY FUNCTIONAL THEORY;

EID: 48749095946     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.07.018     Document Type: Article

References (16)

1. Champagne B., et al. J. Chem. Phys. 109 (1998) 10489
2. van Gisbergen S.J.A., Schipper P.R.T., Gritsenko O.V., Baerends E.J., Champagne B., and Kirtman B. Phys. Rev. Lett. 83 (1999) 694
3. Dreuw A., Weisman J.L., and Head-Gordon M. J. Chem. Phys. 119 (2003) 2943
4. Gritsenko O., van Gisbergen S.J.A., Görling A., and Baerends E.J. J. Chem. Phys. 113 (2000) 8478
5. Casida M.E. Recent Advances in Density-Functional Methods (1995), World Scientific, Singapore
6. Grüning M., Gritsenko O.V., and Baerends E.J. J. Chem. Phys. 118 (2003) 7183
7. Furche F., and Ahlrichs R. J. Chem. Phys. 117 (2002) 7433
8. Casida M.E., Gutierrez F., Guan J., Gadea F.-X., Salahub D., and Daudey J.-P. J. Chem. Phys. 113 (2000) 7062
9. Dalton, A Molecular Electronic Structure Program, Release 2.0, 2005, see %3chttp://www.kjemi.uio.no/software/dalton/dalton.html%3e.
10. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
11. Lee A.M., and Handy N.C. J. Chem. Soc., Faraday Trans. 89 (1993) 3999
12. Bauernschmitt R., and Ahlrichs R. J. Chem. Phys. 104 (1996) 9047
13. Gritsenko O., and Baerends E.J. Theor. Chem. Acc. 96 (1997) 44
14. Gritsenko O., and Baerends E.J. J. Chem. Phys. 121 (2004) 655
15. Yanai T., Tew D.P., and Handy N.C. Chem. Phys. Lett. 393 (2004) 51
16. K.J.H. Giesbertz, E.J. Baerends, K. Pernal, O.V. Gritsenko, in preparation.