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Finite element Hartree–Fock calculations in three dimensions for atoms and small molecules

✍ Scribed by Braun, Moritz


Book ID
122244086
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
711 KB
Volume
270
Category
Article
ISSN
0377-0427

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Accurate Hartree-Fock-Slater calculation
✍ D. Heinemann; B. Fricke; D. Kolb 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 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