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exercises:2019_conexs_newcastle:ex2

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exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:07] – [Linear-response TDDFT for XAS in CP2K: the XAS_TDP method] abussyexercises:2019_conexs_newcastle:ex2 [2019/09/11 13:08] – [Making a XAS_TDP compatible ground state calculation] abussy
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-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):
  
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exercises/2019_conexs_newcastle/ex2.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1