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
✦ LIBER ✦
Very accurate correlated calculations on diatomic molecules with numerical orbitals: The hydrogen fluoride molecule
✍ Scribed by Adamowicz, Ludwik; Bartlett, Rodney J.
- Book ID
- 125856221
- Publisher
- The American Physical Society
- Year
- 1988
- Tongue
- English
- Weight
- 488 KB
- Volume
- 37
- Category
- Article
- ISSN
- 1050-2947
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