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Circulant orbitals for atoms and molecules
Circulant orbitals ϕ(n) for a closed-shell system are the orbitals obtained when the N canonical orthonormal Hartree-Fock orbitals λ([unk]) are subjected to a unitary transformation which is the discrete Fourier transformation: ϕ(n) = 1/√N Σ([unk])λ([unk])ω((n-1)([unk]-1)), where ω = exp(2πi/N). Ele...
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| Main Authors: | , |
|---|---|
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
1981
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC319121/ https://ncbi.nlm.nih.gov/pubmed/16592989 |
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