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.

Transition State Search

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