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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:

  • Perform fast, accurate calculations on molecules and materials
  • Predict structures, energies, reactivity, and more
  • Accelerate your research by performing virtual experiments

DMol3 is part of the Materials Studio modelling software distributed by Biovia in Dassault Systemes. See more at

How to use

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 (, connection between atoms (model.mdf) 

#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/` -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.

Licence requirements

To access DMOL3 your institution must have current licences for

  1. Materials Studio Visualizer
  2. Materials Studio DMol3 interface

For more information about obtaining these licences please contact the Biovia representative in Australia, Dr James P Robertson (

DMol3 is only available to the Academic community.

Please request to join software group on if you wish to request access. We will then allow you access to the DMol3 software.

Users of DMol3 should reference the following paper: B. Delley, From Molecules to Solids with the DMol3 Approach, J. Chem. Phys, 113 (2000) 7756.

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali
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