[CP2K-user] [CP2K:17085] Calculate Hessian matrix of an instantaneous configuration of a molecule

[Andy]

Hi, I want to calculate the Hessian matrix of an instantaneous 
configuration of a molecule. The configuration is not at minimum of the 
Potential Energy Surface. In the Vibrational Analysis section of the cp2k 
manual, it says "* The analysis assumes a stationary state (minimum or TS), 
i.e. tight geometry optimization (MAX_FORCE) is needed as well.*" Does this 
mean that cp2k can only calculate Hessian for minimum-energy state or 
transition state? How do I calculate the Hessian for a state that is not 
minimum or transition state?

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