Simple tests for density functional methods

  title={Simple tests for density functional methods},
  author={G{\'a}bor I. Csonka and Nam Anh Nguyen and Istv{\'a}n Kolossv{\'a}ry},
  journal={Journal of Computational Chemistry},
The performance of the currently used generalized gradient approximation density functionals is analyzed using several simple, yet critical requirements. We analyze the effects of the self‐interaction error, the inclusion of the exact exchange, and the parameter settings used in the popular three‐parameter hybrid density functionals. The results show that the elimination of the self‐interaction error from the current density functionals lead to very poor results for H2. The inclusion of the… 

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