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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From the website—”Q. Am I eligible for an academic license and if so what must I do? CASTEP is available free-of-charge for academic use. Dec 19, 2017 Over 10,000,000 page views! Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a 'headless' server-side component (JmolData.jar).
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- ^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'.
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