DMol
3 is a commercial (and academic)
software
Software is a set of computer programs and associated documentation and data. This is in contrast to hardware, from which the system is built and which actually performs the work.
At the lowest programming level, executable code consists ...
package which uses
density functional theory with a numerical radial function
to calculate the electronic properties of molecules, clusters, surfaces and crystalline solid materials
from first principles. DMol
3 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. DMol
3 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. DMol
3 development started in the early eighties with B. Delley then associated with A.J. Freeman and D.E. Ellis at
Northwestern University
Northwestern University is a private research university in Evanston, Illinois. Founded in 1851, Northwestern is the oldest chartered university in Illinois and is ranked among the most prestigious academic institutions in the world.
Charte ...
.
In 1989 DMol
3 appeared as DMol, the first commercial density functional package for industrial use by Biosym Technologies now
Accelrys
BIOVIA is a software company headquartered in the United States, with representation in Europe and Asia. It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospa ...
. Delley's 1990 publication was cited more than 3000 times.
See also
*
Quantum chemistry computer programs
External links
DMol3 datasheet*
Materials Studio
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular ...
References
Computational chemistry software
Density functional theory software
Physics software
{{quantum-chemistry-stub