Density matrix method for orbital localization
A method is presented for localizing molecular orbitals, based on diagonalizing subunits of the density matrix. First, nonbonding orbitals are found by diagonalizing the monatomic subunits; then, diatomic σ or π bonding and antibonding orbitals are obtained from the diatomic subunits for all bonded...
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| Publié dans: | Proc Natl Acad Sci U S A |
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| Auteurs principaux: | , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
National Academy of Sciences
1979
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC383758/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592668/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.76.7.3042 |
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