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