the scientific simulation, molecular modeling, and data analysis software directory

Tag: DFT


CP2K is a simulation software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K can be used also to perform molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, transition state optimization using NEB or dimer method. CP2K runs in parallel […]


Turbomole is able to perform ground state calculations using standard methods, excited state calculations at different levels, geometry optimizations, transition state searches, molecular dynamics calculations and prediction of various properties and spectra (IR, UV/Vis, Raman, etc.). It comes with its own graphical user interface TmoleX. For more information on licensing options check here. Software Licence: […]

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