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Difference between revisions of "Vibrational Analysis of the TS"

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(Created page with "Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometr...")
 
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Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry
 
Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry
(which is a plane NH3 molecule in this case  :
+
(which is a planar NH3 molecule):
  
 
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Revision as of 19:48, 24 August 2016

Description: the Improved Dimer Method needs an educated guess of the decay path, which is extimated from the hardest vibration mode with imaginary frequency of the TS geometry (which is a planar NH3 molecule):


  • INCAR
SYSTEM = Ammonia flipping
IBRION = 5
NSW = 1
ALGO = F
POTIM = 0.015
EDIFF = 1e-8
EDIFFG = -0.01
NWRITE = 3

  • KPOINTS
k-points
 0
G
 1 1 1


  • POSCAR
ammonia flipping
  1.00000000000000
    6.000000    0.000000    0.000000
    0.000000    7.000000    0.000000
    0.000000    0.000000    8.000000
  H    N
    3     1
Direct
 0.6462   0.5736   0.5000
 0.5000   0.3547   0.5000
 0.3538   0.5736   0.5000
 0.5000   0.5000   0.5000

Download

ammonia_flipping.tgz, sub-folder TS_vib


To the list of examples or to the main page