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Automated Active Space Selection with Dipole Moments
[Image: see text] Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and the sel...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10629219/ https://www.ncbi.nlm.nih.gov/pubmed/37040135 http://dx.doi.org/10.1021/acs.jctc.2c01128 |