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exercises:2019_conexs_newcastle:ex2

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exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:07] – [Checking the core donor states] abussyexercises:2019_conexs_newcastle:ex2 [2019/09/11 13:08] – [Making a XAS_TDP compatible ground state calculation] abussy
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 You can find documentation for the XAS_TDP method [[ http://htmlpreview.github.io/?https://github.com/abussy/CONEXS/blob/master/xas_tdp_docs/CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP.html | here]] and refer to the {{:exercises:2019_conexs_newcastle:xas_tdp_conexs.pdf|slides}}. You can find documentation for the XAS_TDP method [[ http://htmlpreview.github.io/?https://github.com/abussy/CONEXS/blob/master/xas_tdp_docs/CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP.html | here]] and refer to the {{:exercises:2019_conexs_newcastle:xas_tdp_conexs.pdf|slides}}.
  
-**Remember** that the LR-TDDFT code is not yet included in the main CP2K code, hence you have to modify the `module load` line in the`cp2k.shfile in order to load the correct version:+**Remember** that the LR-TDDFT code is not yet included in the main CP2K code, hence you have to modify the `module load` line in the ''cp2k.sh'' file in order to load the correct version:
  
 <code> <code>
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 </code> </code>
  
-Download this input and place it into your working directory. Make sure that the ''geometry.xyz'' file is also there. Because it is a relatively small system, we do not need to run CP2K in parallel. To launch the calculation, write in the terminal (after modifying the paths in the `cp2k.shfile):+Download this input and place it into your working directory. Make sure that the ''geometry.xyz'' file is also there. Because it is a relatively small system, we do not need to run CP2K in parallel. To launch the calculation, write in the terminal (after modifying the paths in the ''cp2k.sh'' file):
  
 <code> <code>
exercises/2019_conexs_newcastle/ex2.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1