Users Group Meeting 2011
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Tip of the day
Transition State Search
Determines the structure and transition state energy in chemical reactions such as the dissociation of a molecule on a surface, location and barrier height in a diffusion process.
Combine with Phonon module to compute reaction and jump rates as a function of temperature.
Properties from TSS module
- Energy profile along reaction path
- Structure and energy of transition states
- Multiple minima and transition states
- Animation of reaction path
Computational characteristics
- Nudged elastic band method
- Climbing image method
- BFGS2 optimizer
- Efficient Parallelization
- Individual images and whole chain make use of dynamical parallelization of JobServer
- Automatic refinement:
- automatic zoom on region near transition state with new set of images
- Final optimization using gradient minimization
- any number of intermediate images
Required MedeA® modules
- Core MedeA® environment
- MedeA® VASP 4.6 or 5.2
- JobServer and TaskServers
Datasheet:
