Here are the type of calculations that TDTB+UJ is able to perform. They get selected using RunType token in the input file
- SinglePoint -- computes the energy of the system
- BODynamics -- Born-Oppenheimer Dynamics
- Ehrenfest -- Ehrenfest dynamics
- EhrenfestDamped -- Damped Ehrenfest Dynamics
- GeometryOptimization -- Geometry optimisation
- ForceTest -- checks if the forces and energy are consistent for the current model
- Fit -- advanced feature that may fit the parameters of your model in order to minimize a user specified cost function. You will have to dirty your hands with some coding for a good result.
1.5.9-20090622
