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juerghutter committed Feb 10, 2024
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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,
Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT,
MP2, RPA, GW, tight-binding (xTB, DFTB), 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.
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