[CP2K:3942] PES Scan B3LYP

[Houwen]

Is this trajectory analysis job a Global Run_Type ? 

On Monday, July 30, 2012 at 4:15:02 PM UTC+8, jgh wrote:
>
> Hi 
>
> the closest to a potential energy scan is a rerun of a given 
> trajectory. You have to provide a series of geometries in 
> the format of a CP2K trajectory file and then run a 
> trajectory analysis job. 
> For testing purposes I would use a semiempirical method (PM6) 
> or a non-hybrid DFT method. You can run straightforward B3LYP 
> but this will not give you the advantages of CP2K. 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Physical Chemistry Institute   FAX   : ++41 44 635 6838 
> University of Zurich               E-mail:  hut... at pci.uzh.ch 
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> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Lavinia 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 07/28/2012 05:14AM 
> Subject: [CP2K:3942] PES Scan B3LYP 
>
>                   Dear all, 
>     
>   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, 
>     
>   Lavinia 
>       
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