<P> 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 . DMol3 can either use gas phase boundary conditions or 3d periodic boundary conditions for solids or simulations of lower - dimensional periodicity . 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 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 . DMol3 development started in the early eighties with B. Delley then associated with A.J. Freeman and D.E. Ellis at Northwestern University . In 1989 DMol3 appeared as DMol, the first commercial density functional package for industrial use by Biosym Technologies now Accelrys . Delley's 1990 publication was cited more than 3000 times . </P>

From molecules to solids with the dmol3 approach