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Analytic construction of Hartree-Fock density matrices
A method is presented for variational calculation of the energy and the spin densities derived from a single-determinant wavefunction. Sum and difference coordinates [unk]R = ½([unk]r(1) + [unk]r(1)) and [unk]r = [unk]r(1) - [unk]r(1) are introduced, and the density matrix P([unk]r(1),[unk]r(1)) is...
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| Izdano u: | Proc Natl Acad Sci U S A |
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| Glavni autor: | |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
National Academy of Sciences
1980
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC350269/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592910/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.77.11.6293 |
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