CP2K

CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) using LDA, GGA, MP2, or RPA level of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) Hamiltonians, Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP).

CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generator and output processing.

See also

Key Papers