# DMol3

**DMol3** is a commercial (and academic) software package which uses density functional theory with a numerical radial function^{[1]} basis set to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials
^{[2]}
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^{[3]} 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.^{[4]} 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.^{[5]}

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## ReferencesEdit

**^**B. Delley (1990). "An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules".*J. Chem. Phys*.**92**(1): 508–517. Bibcode:1990JChPh..92..508D. doi:10.1063/1.458452.**^**B. Delley (2000). "From molecules to solids with the DMol3 approach".*J. Chem. Phys*.**113**(18): 7756–7764. Bibcode:2000JChPh.113.7756D. doi:10.1063/1.1316015.**^**J. Andzelm C. Kölmel A. Klamt (1995). "Incorporation of solvent effects into density-functional calculations of molecular energies and geometries".*J. Chem. Phys*.**103**(21): 9312–9320. Bibcode:1995JChPh.103.9312A. doi:10.1063/1.469990.**^**B. Delley D. Ellis A. Freeman E. Baerends D. Post (1983). "Binding Energy and Electronic Structure of Small Copper Particles".*Phys. Rev. B*.**27**(4): 2132–2144. Bibcode:1983PhRvB..27.2132D. doi:10.1103/PhysRevB.27.2132. hdl:1871/10013.**^**"Citations for*An all-electron numerical method for solving the local density functional for polyatomic molecules*".