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Results

Below is a comparison of eigenvalues using the PBE0 functional.


Table 2: Eigenvalue comparison
Molecule State CASTEP CPMD . 
N$_2$ 1 9 .342 9 .343
  2 9 .483 9 .460
  3 9 .483 9 .460
  4 9 .897 9 .897
  5 9 .897 9 .897



Dominik Jochym 2010-07-20