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Assessment of Initial Guesses for Self-Consistent Field Calculations. Superposition of Atomic Potentials: Simple yet Efficient
[Image: see text] Electronic structure calculations, such as in the Hartree–Fock or Kohn–Sham density functional approach, require an initial guess for the molecular orbitals. The quality of the initial guess has a significant impact on the speed of convergence of the self-consistent field (SCF) pro...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2019
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6727215/ https://www.ncbi.nlm.nih.gov/pubmed/30653322 http://dx.doi.org/10.1021/acs.jctc.8b01089 |