DMol3

Overview

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 https://www.3ds.com/products-services/biovia/

Usage

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 modules help 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/`. Details on:
# https://opus.nci.org.au/display/Help/PBS+Directives+Explained

RunDMol3.sh -np $PBS_NCPUS model

License requirements

To access DMOL3 your institution must have current licenses for

1. Materials Studio Visualizer
2. Materials Studio DMol3 interface

For more information about obtaining these licenses please contact the Biovia representative in Australia, Dr James P Robertson (james@jprtechnologies.com.au)

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.