Analytical excited state forces for the
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D. Heringer; T. A. Niehaus; M. Wanko; TH. Frauenheim
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Article
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2007
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John Wiley and Sons
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English
β 180 KB
## Abstract An analytical formulation for the geometrical derivatives of excitation energies within the timeβdependent densityβfunctional tightβbinding (TDβDFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117