DMol3

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