Manual:Examples:Benzene

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Well, the sodium atom is a bit too trivial. Let's try something harder: benzene. you will just need the geometry for benzene to be able to play. Here it is (in Å):

     C  0.000  1.396  0.000
     C  1.209  0.698  0.000
     C  1.209 -0.698  0.000
     C  0.000 -1.396  0.000
     C -1.209 -0.698  0.000
     C -1.209  0.698  0.000
     H  0.000  2.479  0.000
     H  2.147  1.240  0.000
     H  2.147 -1.240  0.000
     H  0.000 -2.479  0.000
     H -2.147 -1.240  0.000
     H -2.147  1.240  0.000

Follow now the steps of the previous example. Carbon and Hydrogen have a much harder pseudo-potential than Sodium, so you will probably have to use a tighter mesh. It also takes much more time...


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