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? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/877b1c8e-f75d-42f7-8f48-eb1c2d6a7bcbn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/877b1c8e-f75d-42f7-8f48-eb1c2d6a7bcbn%40googlegroups.com</a>.