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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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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
1979
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC383758/ https://ncbi.nlm.nih.gov/pubmed/16592668 |
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