Attachment 'N2.py'

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   1 from ASE import Atom, Molecule
   2 from ASE.Calculators.PairPotential import PairPotential
   3 from ASE.Units import units
   4 
   5 
   6 units.SetEnergyUnit('kcal/mol/Nav')
   7 
   8 # The energy of an atom is zero:
   9 atom = Molecule([Atom('N')])
  10 atom.SetCalculator(PairPotential())
  11 assert atom.GetPotentialEnergy() == 0.0
  12 
  13 d = 1.1
  14 molecule = Molecule([Atom('N', (0, 0, 0)),
  15                      Atom('N', (0, 0, d))])
  16 molecule.SetCalculator(PairPotential())
  17 print 'Atomization energy:', -molecule.GetPotentialEnergy(), 'kcal/mol'

Attached Files

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  • [get | view] (2005-11-17 10:40:35, 14.4 KB) [[attachment:2N.gif]]
  • [get | view] (2005-11-17 10:38:37, 14.6 KB) [[attachment:N2.gif]]
  • [get | view] (2005-11-17 10:37:12, 0.5 KB) [[attachment:N2.py]]
  • [get | view] (2005-11-17 10:41:12, 1.5 KB) [[attachment:N2Ru-Dissociation1.py]]
  • [get | view] (2006-09-27 15:11:52, 1.0 KB) [[attachment:N2Ru-Dissociation2-ANEB.py]]
  • [get | view] (2005-11-17 10:41:40, 0.9 KB) [[attachment:N2Ru-Dissociation2.py]]
  • [get | view] (2005-11-17 10:42:05, 1.0 KB) [[attachment:N2Ru-association.py]]
  • [get | view] (2005-11-17 10:38:04, 1.1 KB) [[attachment:N2Ru-relax.py]]
  • [get | view] (2005-11-17 10:37:43, 1.0 KB) [[attachment:N2Ru.py]]
  • [get | view] (2006-09-05 08:56:57, 30.4 KB) [[attachment:aneb.jpeg]]
  • [get | view] (2006-09-05 08:47:05, 23.2 KB) [[attachment:neb.jpeg]]
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