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cp2k website  

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. (Detailed overview of features.)

Environment Modules

Run module spider cp2k to find out what environment modules are available for this application.

System Variables

  • HPC_CP2K_DIR - installation directory
  • HPC_CP2K_BIN - executable directory


If you publish research that uses cp2k you have to cite it as follows:

In cases where a detailed list of references is not appropriate, we recommend citing the latest relevant CP2K review. As of May 2020, this is 10.1063/5.0007045.