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CP2K

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

homepage: https://www.cp2k.org/

version versionsuffix toolchain
2022.1 foss/2022a
2023.1 foss/2022b
2023.1 foss/2023a
5.1 foss/2020b
7.1 -psmp foss/2020b
7.1 foss/2020b
7.1 intel/2020b
8.1 foss/2020b
8.2 foss/2021a
8.2 intel/2021a
9.1 foss/2022a

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