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Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

Sepp, Wolf-Dieter
Kolb, Dietmar
Sengler, Wolfhard
Hartung, Helmut
Fricke, Burkhard

A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.

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@article{urn:nbn:de:hebis:34-2008080623086,
  author    ={Sepp, Wolf-Dieter and Kolb, Dietmar and Sengler, Wolfhard and Hartung, Helmut and Fricke, Burkhard},
  title    ={Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules},
  copyright  ={https://rightsstatements.org/page/InC/1.0/},
  language ={en},
  year   ={1986}
}