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However, there are many options for a fragmentation\u2010based method to select, such as theoretical methods, fragmentation schemes, the number of levels of theory, etc. It is important to study the optimal combination of the options to achieve a good balance between accuracy and efficiency. Here we investigate different combinations of options used by a fragmentation\u2010based method, the eXtended ONIOM (XO) method, for <jats:sup>13<\/jats:sup>C chemical shift calculations on a set of organic and biological molecules. We found that: (1) introducing Hartree\u2010Fock exchange into density functional theory (DFT) could reduce the calculation error due to fragmentation in contrast to pure DFT functionals, while a hybrid functional, xOPBE, is generally recommended; (2) fragmentation schemes generated from the molecular tailoring approach (MTA) with small level parameter <jats:italic>n<\/jats:italic>, for example, <jats:italic>n<\/jats:italic>\u2009=\u20092 and the degree\u2010based fragmentation method (DBFM) with <jats:italic>n<\/jats:italic>\u2009=\u20091, are sufficient to achieve satisfactory accuracy; (3) the two\u2010level XO (XO2) NMR calculation is superior to the calculation with only one level of theory, as the second level (i.e., low level) of theory provides a way to well describe the long\u2010range effect. These findings are beneficial to practical applications of fragmentation\u2010based methods for NMR chemical shift calculations of large molecules.<\/jats:p>","DOI":"10.1002\/jcc.27201","type":"journal-article","created":{"date-parts":[[2023,8,12]],"date-time":"2023-08-12T11:55:08Z","timestamp":1691841308000},"page":"2347-2357","update-policy":"https:\/\/2.zoppoz.workers.dev:443\/https\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Calculating <scp><sup>13<\/sup>C NMR<\/scp> chemical shifts of large molecules using the <scp>eXtended ONIOM<\/scp> method at high accuracy with a low cost"],"prefix":"10.1002","volume":"44","author":[{"given":"Zhipeng","family":"Ke","sequence":"first","affiliation":[{"name":"Institute of Photochemistry and Photofunctional Materials University of Shanghai for Science and Technology  Shanghai China"},{"name":"Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry Fudan University  Shanghai China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jingwei","family":"Weng","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry Fudan University  Shanghai China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xin","family":"Xu","sequence":"additional","affiliation":[{"name":"Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry Fudan University  Shanghai China"},{"name":"Hefei National Laboratory  Hefei China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,8,12]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c01043"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00871"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.2c00142"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CS01130D"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.1c00529"},{"key":"e_1_2_7_7_1","first-page":"2108","volume":"2","author":"Lee J. 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