DMol3 is first-principles (ab initio) quantum chemistry software which can perform:
- Geometry Optimization
- Transition-state Searches
- Single-point Energy Calculations
- Molecular Dynamics
More information and the user guide can be found at http://doc.accelrys.com.
DMol3 is provided as a stand-alone module on blacklight.
You must prepare your input files with the Materials Studio package, available from Acclerys, Inc. See the website at www.accelrys.com.