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exercises:common:geo_opt

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exercises:common:geo_opt [2022/11/14 13:25] – jglanexercises:common:geo_opt [2024/02/22 12:00] (current) – [Exercies] fnunes
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-===== Exercies =====+===== Exercises =====
  
 In this exercise, you will perform geometry optimization using DFT. See [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/GEO_OPT.html|GEO_OPT]] In this exercise, you will perform geometry optimization using DFT. See [[https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/MOTION/GEO_OPT.html|GEO_OPT]]
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 </code> </code>
  
-<code H2O.xyz> +<code - H2O.xyz> 
 3 3
-Water molecule +Water 
-O          0.00000        0.00000        0.11779 +O 5 5.00000 5.11779 
-H          0.00000        0.75545       -0.47116 +H 5 5.75545 4.52884 
-H          0.00000       -0.75545       -0.47116+H 5 4.24455 4.52884
 </code> </code>
  
exercises/common/geo_opt.1668432300.txt.gz · Last modified: by jglan