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Computation of Large Molecules with the Hartree-Fock Model
The usual way to compute Hartree-Fock type functions for molecules is by an expansion of the one-electron functions (molecular orbitals) in a linear combination of analytical functions (LCAO-MO-SCF, linear combination of atomic orbitals—Molecular Orbital—Self Consistent field). The expansion coeffic...
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| Publié dans: | Proc Natl Acad Sci U S A |
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| Auteur principal: | |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
National Academy of Sciences
1972
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC389679/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592020/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.69.10.2942 |
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