[CP2K-user] General Question About Thermochemistry

[Dev Rana]

Hello,

I have a general question about thermochemistry data which is obtained post 
vibrational frequency analysis. Are there specific ways of calculating 
Gibbs free energy G(T) and equilibrium constant K(T) from the vibrational 
frequency data? The system I'm trying to investigate is aluminum carbide 
species formation at high temperatures. I.e. molten (liquid) aluminum and 
carbon. What might be the best way of doing this sort of calculations based 
on the data output from vibrational frequency analysis? Any software 
recommendations which can take electronic energy/vibrational/rot/trans 
energy and output the various H/S/G as a function of temperature?

Best Regards,
Dev
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