Can CP2K achieve thermodynamic integration similar to that in VASP?
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ice ZQing
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4:16 AM (17 hours ago) 4:16 AM
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Hello, When I was browsing VASPwiki, I saw In VASP, there is a function to perform a Thermodynamic integration from an ideal gas as the reference state to a target system with complete interaction
Thermodynamic integration calculations - VASP Wiki I would like to ask if such an integration can be achieved in CP2K?