CP2K
CP2K is a freely available quantum chemistry and solid state physics program package, written in Fortran 2003, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory using a mixed Gaussian and plane waves approach via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential. 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.
CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generation and output processing.Key Papers
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