期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 914, 期 1-3, 页码 106-109出版社
ELSEVIER
DOI: 10.1016/j.theochem.2009.04.021
关键词
Charge transfer transitions; Response theory; Variation theory; Perturbation theory
资金
- NSERC
- National Science Foundation
It is well known that standard time-dependent density functional theory (TD-DFT) affords both a quantitative and qualitative incorrect Picture of charge transfer transitions between two spatially separated regions. It is shown here that the well-known failure can be traced back to the use of linear response theory. Further, it is demonstrated that the inclusion of higher order response terms readily affords a qualitatively correct picture even for simple functionals based on the local density approximation. By using the higher order response terms, we finally derive a correction that can be added as a perturbation to charge transfer excitation energies calculated by standard TD-DFT. (C) 2009 Elsevier B.V. All rights reserved.
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