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

• DMol3 datasheet
• developers page
• Materials Studio

References

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