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.

WWW: https://www.cp2k.org/