Analytical excited state forces for the time-dependent density-functional tight-binding method [J. Comp. Chem. 28, 2589]

Analytical excited state forces for the

Analytical excited state forces for the time-dependent density-functional tight-binding method

✍ D. Heringer; T. A. Niehaus; M. Wanko; TH. Frauenheim 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB

## 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