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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">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. <o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of Andy <ang.dionysos.gao@gmail.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Monday, 6 June 2022 at 12:03<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17085] Calculate Hessian matrix of an instantaneous configuration of a molecule<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">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 "<em><span style="font-family:"Calibri",sans-serif"> The analysis assumes a stationary state (minimum or TS), i.e. tight geometry optimization (MAX_FORCE) is needed as well.</span></em>" 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?
<o:p></o:p></p>
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