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Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations
[Image: see text] The domain-based local pair natural orbital (PNO) coupled-cluster DLPNO-CCSD(T) method allows one to perform single point energy calculations for systems with hundreds of atoms while retaining essentially the accuracy of its canonical counterpart, with errors that are typically sma...
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| Опубликовано в: : | J Chem Theory Comput |
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| Главные авторы: | , , |
| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
American
Chemical Society
2020
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| Online-ссылка: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7586325/ https://ncbi.nlm.nih.gov/pubmed/32897712 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00344 |
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