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Dirac–Fock–Slater calculations for diatomic molecules with a finite element defect correction method (FEM-DKM)

✍ Scribed by C. Düsterhöft; D. Heinemann; D. Kolb


Book ID
108312623
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
449 KB
Volume
296
Category
Article
ISSN
0009-2614

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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