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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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| Udgivet i: | J Chem Theory Comput |
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| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2020
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| Fag: | |
| Online adgang: | 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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