Tozer, D. J. (2003) 'Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory.', Journal of chemical physics., 119 (24). pp. 12697-12699.
Charge-transfer (CT) electronic excitation energies are known to be very poorly predicted by time-dependent density functional theory (TDDFT) using local exchange-correlation functionals. Insight into this observation is provided by a simple analysis of intermolecular CT excitations at infinite separation. It is argued that the first TDDFT CT excitation energy approximately underestimates the experimental excitation by the average of the integer discontinuities of the donor and acceptor molecules; errors are of the order of several electron volts.
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|Publisher Web site:||http://dx.doi.org/10.1063/1.1633756|
|Publisher statement:||Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. Tozer, D. J. (2003) 'Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory.', Journal of chemical physics., 119 (24). pp. 12697-12699. and may be found at http://dx.doi.org/10.1063/1.1633756|
|Record Created:||10 May 2007|
|Last Modified:||02 Mar 2012 09:44|
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