[CP2K-user] [CP2K:17092] Calculate Hessian matrix of an instantaneous configuration of a molecule

[Krack Matthias (PSI)]

Hi

CP2K can calculate the Hessian for any atomic configuration. The CP2K manual refers to the specific case of a vibrational analysis which normally makes sense only for a minimum or TS structure.

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Andy <ang.dionysos.gao at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Monday, 6 June 2022 at 12:03
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17085] Calculate Hessian matrix of an instantaneous configuration of a molecule

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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