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Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

Heinemann, Dirk
Fricke, Burkhard
Kolb, Dietmar

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.

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@article{urn:nbn:de:hebis:34-2008100824391,
  author    ={Heinemann, Dirk and Fricke, Burkhard and Kolb, Dietmar},
  title    ={Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1988}
}