'From molecules to solids with the DMol3 approach'. 'An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules'. Delley's 1990 publication was cited more than 3000 times. In 1989 DMol3 appeared as DMol, the first commercial density functional package for industrial use by Biosym Technologies now Accelrys. Delley then associated with A.J.Freeman and D.E.Ellis at Northwestern University.

DMol3 development started in the early eighties with B.

DMol3 permits geometry optimisation and saddle point search with and without geometry constraints, as well as calculation of a variety of derived properties of the electronic configuration. It has also pioneered the use of the conductor-like screening model COSMO Solvation Model for quantum simulations of solvated molecules and recently of wetted surfaces. DMol3 can either use gas phase boundary conditions or 3d periodic boundary conditions for solids or simulations of lower-dimensional periodicity. Please use the STFC service described above.DMol3 is a commercial (and academic) software package which uses density functional theory with a numerical radial function basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials from first principles. We no longer process 'paper' licence requests by email or physical copy. General licence queries and updates to group membership for existing licences may be directed to note that the new free-of-charge academic licence replaces both the former UK Academic Licence and the European Source-Code licence (previously offered by BIOVIA). If you need to escalate your query, contact Dominik Jochym, including your order number in the message. Queries on an active licence request should first follow this link (), click 'View detail' and then the 'contact support' button on the right hand side of your order page. The service sends emails from - if you don't get an automated response within a few minutes after placing your order, please check your junk/spam filters. Orders are typically processed within 1-2 working weeks of the terms being accepted. You will be informed if your request has been declined, but no reasons are given. Licence requests are subject to various checks including academic status, legal backing of the host university/institute and security validation. Licences are offered on a 'research group' basis and can be obtained at. The CDG looks forward to welcoming a global community of CASTEP users and developers.

The CASTEP Developers' Group (CDG) and Cambridge Enterprise are excited to announce a cost-free worldwide source code license to CASTEP and NMR CASTEP for academic use.

Castep software free download