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CP2K: Atomistic Simulations
Fortran 95 modules to do atomistic and molecular simulations of solid state, liquid, molecular and biological systems. The methods included range from first principles ab initio density functional methods to parametrised, classical pair- and many-body po
http://cp2k.berlios.de/
Berlios.de ~
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ABINIT
Finds the total energy, charge density, and electronic structure of systems made of electrons and nuclei, using pseudopotentials and a plane-wave basis.
http://www.abinit.org/
Abinit.org ~
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