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Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

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

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 203 KB
Volume: 145
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80163-5

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✦ Synopsis

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 method of Laaksonen et al. but the method also requires a smaller number of grid points.

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