CP2K Open Source Molecular Dynamics

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exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:49] – abussyexercises:2019_conexs_newcastle:ex3 [2019/09/12 06:21] – [Part 4: Changing basis set] abussy
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 <note> In this exercise we have obtained absorption spectra using a simple basis set, in order to performed the calculations on small machines and using a limited time. Therefore, careful tests on basis set size, XC functional etc have to be carried out for production runs to get more reliable spectra. </note>  <note> In this exercise we have obtained absorption spectra using a simple basis set, in order to performed the calculations on small machines and using a limited time. Therefore, careful tests on basis set size, XC functional etc have to be carried out for production runs to get more reliable spectra. </note> 
  
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 +You can check the tutorial [[exercises:2017_uzh_cp2k-tutorial:gapw|Gaussian and Augmented Plane Wave Method]] in case you want to compute more absorption spectra.
  
  
  
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1