CP2K

Quantum chemistry and solid-state physics package for atomistic simulation of matter

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CP2K is an open-source quantum chemistry and solid-state physics package for atomistic simulation of molecular, liquid, crystalline and biological systems. It supports theory levels from DFT and MP2 through tight-binding and classical force fields, and can run molecular dynamics, metadynamics, Monte Carlo, vibrational analysis and geometry or transition state optimisation. It runs in parallel with MPI and GPU acceleration and is aimed at computational chemists and materials scientists.

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