DMol3 is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical code for research in the chemicals and pharmaceutical industries. Combines computational speed with the accuracy of quantum mechanical methods, to predict materials properties, both reliably and quickly.
Extremely versatile and can be applied to research problems in the gas phase, solvent, and solid state, in chemistry, materials science, chemical engineering, and solid state physics.
DMol3 allows you to:
DMol3 is part of the Materials Studio modelling software distributed by Biovia in Dassault Systemes. See more at https://www.3ds.com/products-services/biovia/
First you need to decide on the version of the software you want to use. Use
$ module avail dmol3
to check what versions are available. We normally recommend using the latest version available. For example, to load the 2020 version of dmol3 use
$ module load dmol3/2020
For more details on using modules see our software applications guide.
All DMol3 calculations need a model.input. Other files may be needed to run a job as well, such as the molecular structure information (model.xsd), a trajectory file (model.xtd), atomic structure file (model.car), connection between atoms (model.mdf)
#!/bin/bash #PBS -l walltime=1:00:00 #PBS -l ncpus=16 #PBS -l mem=8gb #PBS -l software=dmol3 #PBS -l jobfs=1gb #PBS -l wd # Load module, always specify version number. module load dmol3/2020 # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` RunDMol3.sh -np $PBS_NCPUS model
The script uses model rather than model.input
DMol3 and all other Materials Studio programs can only run on a maximum of 96 processors.
To access DMOL3 your institution must have current licences for
For more information about obtaining these licences please contact the Biovia representative in Australia, Dr James P Robertson (james@jprtechnologies.com.au)
DMol3 is only available to the Academic community.
Please request to join software group on https://my.nci.org.au if you wish to request access. We will then allow you access to the DMol3 software.