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13 lines
753 B
Plaintext
13 lines
753 B
Plaintext
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CP2K is a quantum chemistry and solid state physics software package that can
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perform atomistic simulations of solid state, liquid, molecular, periodic,
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material, crystal, and biological systems. CP2K provides a general framework for
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different modeling methods such as DFT using the mixed Gaussian and plane waves
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approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2,
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RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force
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fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics,
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metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level
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spectroscopy, energy minimization, and transition state optimization using NEB
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or dimer method.
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WWW: https://www.cp2k.org/
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