Link to Materials Studio and DMol Web Page

Materials studio is available for Windows (unfortunately).

DMol3 is available through the licences for materials studio, and can be used as a built-in DFT calculation method within materials studio – see the materials studio section for more information.

Additionally, DMol may be used as a standalone software through the c3se computing resources. To do this, the input file which contains the setup for the calculation is required, in addition to a runscript, which serves the purpose of module loads for other DFT codes.

The runscript for running DMol on Glenn, called RunDmol.sh, is provided here.

DMol on Hebbe

Here are some files for running DMol on Hebbe:
RunDmol_hebbe.sh
submit_dmol

Scripts

Here is a script for visualizing Materials Studio car and arc file with ase-gui: view_car.py
It also contains python routines for reading and writing to ASE.

DMol in ASE

We have been developing an ASE calculator for DMol which is available from version 3.14.1. This can run calculations and save atoms objects as DMol car files.
https://wiki.fysik.dtu.dk/ase/ase/calculators/dmol.html#module-ase.calculators.dmol

Installation and licensing:

The installation of Materials Studio is in principle straight-forward with a nice wizard, but licensing the software is sometimes not. The license server you should put in is: "accelrys.lic.chalmers.se" on port 1715.

If it fails during installation you can correct the mistake by clicking on Start Menu - All Programs - Accelrys - Licensing - License Administrator x.x.x where x.x.x is a version number.

The language of your system might influence the successfulness of licensing. This guide was tested on windows 7 with English as the system language and Swedish keyboard layout(might not influence result).