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How the Exchange Energy Can Affect the Power Laws Used to Extrapolate the Coupled Cluster Correlation Energy to the Thermodynamic Limit
[Image: see text] Finite size error is commonly removed from coupled cluster theory calculations by N(–1) extrapolations over correlation energy calculations of different system sizes (N), where the N(–1) scaling comes from the total energy rather than the correlation energy. However, previous studi...
| 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/PMC10061680/ https://www.ncbi.nlm.nih.gov/pubmed/36918372 http://dx.doi.org/10.1021/acs.jctc.2c00737 |