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Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

✍ Scribed by Heinemann, D.; Fricke, B.; Kolb, D.

Book ID
111863752
Publisher
The American Physical Society
Year
1988
Tongue
English
Weight
298 KB
Volume
38
Category
Article
ISSN
1050-2947

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Accurate Hartree-Fock-Slater calculation
Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method
✍ D. Heinemann; B. Fricke; D. Kolb πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 203 KB

We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method far the three small diatomic molecules N2, 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 m