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exercises:common:geo_opt [2022/09/08 21:04] – [Applications] 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> 
 +3
 +Water
 +O 5 5.00000 5.11779
 +H 5 5.75545 4.52884
 +H 5 4.24455 4.52884
 +</code>
  
 You can also directly open an XYZ file in VMD to visualize it: You can also directly open an XYZ file in VMD to visualize it:
exercises/common/geo_opt.1662671082.txt.gz · Last modified: 2022/09/08 21:04 by jglan