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Dmol3

Dmol3

Description

License

Since 2016 CSC has had a site license that provides unlimited access to the Materials Studio, including MDol3, for researchers in Finnish universities. Also read the end user agreement from Biovia page: http://www.3dsbiovia.com/about/legal/user-agreements.html

DMol3 is a unique, accurate, and reliable density functional theory (DFT) quantum mechanical module in Materials Studio Modeling 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.
See a list of case studies at the Accelrys web site to learn about the capabilities of DMol3.


Available

Version on CSC's Servers

Taito: as part of Materials Studio 8.0SP1


Versions for Workstations

As bundled in Materials Studio 7.x, 8.0SP1. Available from the Scientist's User Interface Download section.


Usage

Dmol3 is installed on your own local computer as a part of the Materials Studio modeling package. Download the installtion package and configuration instructions from the Scientist's User Interface. You can run jobs on your local computer, or on Taito. See the CSC Materials Studio page for more details and this page for for running standalone jobs on Taito.


Discipline

Chemistry
Physics

References


Support

servicedesk@csc.fi


Manual

Comes with Materials Studio, accessible from the Help menu.