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Comparison of Methods for Active Orbital Selection in Multiconfigurational Calculations
Several methods of constructing the active orbital space for multiconfigurational wave functions are compared on typical moderately strongly or strongly correlated ground-state molecules. The relative merits of these methods and problems inherent in multiconfigurational calculations are discussed. S...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7726099/ https://ncbi.nlm.nih.gov/pubmed/33170653 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00123 |
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