[CP2K:3942] PES Scan B3LYP

[Matt W]

It is a MD run type. The ensemble is set as ref_traj (reference trajectory)

Matt

On Saturday, April 11, 2015 at 7:50:40 AM UTC+2, Houwen wrote:
>
> 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 
>> Winterthurerstrasse 190 
>> CH-8057 Zurich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----cp... at googlegroups.com wrote: ----- 
>> To: cp... at googlegroups.com 
>> From: Lavinia 
>> Sent by: cp... at googlegroups.com 
>> 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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>
>
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