DMol3
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.
Usage
- Create your input files with Materials Studio.
- Create a script containing commands which:
- Set up the module command.
- Load the DMol3 module.
module load DMol3
- Execute the code with a command like
$DMOL3/RunDMol3.sh -np $PBS_NCPUS input
- Submit the script using the qsub command.
