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FHI-aims

FHI-aims, the Fritz Haber Institute ab initio molecular simulations package is an all-electron, full-potential electronic structure code package for computational materials science, capable of modeling isolated molecules and periodic systems (solids, surfaces, etc.).
It contains preconstructed hierarchical basis sets across the periodic table and can be used for structure optimization, ab initio molecular dynamics, prediction of vibrational and molecular transport properties. Runs  parallel on thousands of CPUs. Academic license is available.
Software Licence: Commercial
OS: Linux and Mac
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