## Abstract An analytical formulation for the geometrical derivatives of excitation energies within the time‐dependent density‐functional tight‐binding (TD‐DFTB) method is presented. The derivation is based on the auxiliary functional approach proposed in [Furche and Ahlrichs, J Chem Phys 2002, 117
✦ LIBER ✦
Adiabatic time-dependent density functional methods for excited state properties
✍ Scribed by Furche, Filipp; Ahlrichs, Reinhart
- Book ID
- 111691118
- Publisher
- American Institute of Physics
- Year
- 2002
- Tongue
- English
- Weight
- 376 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0021-9606
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