Balík: debichem-periodic-abinitio (0.0.12)

[ Zdroj: debichem  ]

DebiChem Periodic Ab Initio Calculations

This metapackage will install packages doing periodic ab initio calculations which might be useful for chemists.

Ostatné balíky súvisiace s balíkom debichem-periodic-abinitio

• dep: debichem-tasks (= 0.0.12)

  DebiChem tasks for tasksel

• rec: abinit

  package for electronic structure calculations

• rec: cp2k

  Ab Initio Molecular Dynamics

• rec: gpaw

  DFT and beyond within the projector-augmented wave method

• rec: nwchem

  High-performance computational chemistry software (default MPI)

• rec: openmx

  package for nano-scale material simulations

• rec: quantum-espresso

  Electronic-Structure and Ab-Initio Molecular Dynamics Suite

• rec: wannier90

  Maximally Localized Wannier Functions - executables

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