NEB

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go back to Main Page, Computational Resources, Chemistry & More, Group Pages



  • How make easily a NEB:

It is necessary have the Initial State (IS) and the Final State (FS), and the vtstscripts from Austin group (http://theory.cm.utexas.edu/vtsttools/scripts/):


  1. > cp ../dir_initial_position/CONTCAR POS1
  1. > cp ../dir_final_position/CONTCAR POS2
  1. > nebmake.pl POS1 POS2 #IMAGES
  1. > nebmovie.pl
  1. > molden movie.xyz
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