Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine
✍ Scribed by Rodolphe Pollet; Valérie Brenner
- Publisher
- Springer
- Year
- 2008
- Tongue
- English
- Weight
- 239 KB
- Volume
- 121
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract Spectroscopic constants of the ground and next seven low‐lying excited states of diatomic molecules CO, N~2~, P~2~, and ScF were computed using the density functional theory SAOP/ATZP model, in conjunction with time‐dependent density functional theory (TD‐DFT) and a recently developed S
## Abstract Dressed Time‐Dependent Density Functional Theory (Maitra et al., J Chem Phys 2004, 120, 5932) is applied to selected linear polyenes. Limits of validity of the approximation are briefly discussed. The implementation strategy is described. Results for the 2^1^__B__~__u__~ and 2^1^__A__~_
## Abstract Time‐dependent density functional (TD‐DFT) and perturbation theory‐based outer valence Green functions (OVGF) methods have been tested for calculations of excitation energies for a set of radicals, molecules, and model clusters simulating points defects in silica. The results show that
We document recent improvements in the efficiency of our implementation in the Amsterdam Density Functional program (ADF) of the response equations in time-dependent density functional theory (TDDFT). Applications to quasi one-dimensional polyene chains and to three-dimensional water clusters show t