<div dir="ltr">Is this trajectory analysis job a Global Run_Type ? <br><br>On Monday, July 30, 2012 at 4:15:02 PM UTC+8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi
<br>
<br>the closest to a potential energy scan is a rerun of a given
<br>trajectory. You have to provide a series of geometries in
<br>the format of a CP2K trajectory file and then run a
<br>trajectory analysis job.
<br>For testing purposes I would use a semiempirical method (PM6)
<br>or a non-hybrid DFT method. You can run straightforward B3LYP
<br>but this will not give you the advantages of CP2K.
<br>
<br>regards
<br>
<br>Juerg 
<br>
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<br>Juerg Hutter                         Phone : ++41 44 635 4491
<br>Physical Chemistry Institute   FAX   : ++41 44 635 6838
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<br>Winterthurerstrasse 190
<br>CH-8057 Zurich, Switzerland
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<br>From: Lavinia 
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<br>Date: 07/28/2012 05:14AM
<br>Subject: [CP2K:3942] PES Scan B3LYP
<br>
<br>                  Dear all,
<br>   
<br>  I am a newbie to CP2K. I would like to reproduce the results obtained from a Gaussian flexible PES scan at the hybrid B3LYP level of theory. Are there any test input files for this type of calculation in CP2K? Any guidance would be greatly appreciated,
<br>   
<br>  Lavinia
<br>      
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