Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 119, Issue 24, Pages 12697-12699Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1633756
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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. (C) 2003 American Institute of Physics.
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