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231226s2023 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.27201
|2 doi
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|a (NLM)37572044
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|a eng
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|a Ke, Zhipeng
|e verfasserin
|4 aut
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|a Calculating 13 C NMR chemical shifts of large molecules using the eXtended ONIOM method at high accuracy with a low cost
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|c 2023
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 03.10.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2023 Wiley Periodicals LLC.
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|a Fragmentation-based methods for nuclear magnetic resonance (NMR) chemical shift calculations have become more and more popular in first-principles calculations of large molecules. However, there are many options for a fragmentation-based 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-based method, the eXtended ONIOM (XO) method, for 13 C chemical shift calculations on a set of organic and biological molecules. We found that: (1) introducing Hartree-Fock 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 n, for example, n = 2 and the degree-based fragmentation method (DBFM) with n = 1, are sufficient to achieve satisfactory accuracy; (3) the two-level 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-range effect. These findings are beneficial to practical applications of fragmentation-based methods for NMR chemical shift calculations of large molecules
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|a Journal Article
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|a DFT
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|a NMR
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|a ONIOM
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|a XO
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|a fragmentation-based method
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|a Weng, Jingwei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Xu, Xin
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 44(2023), 30 vom: 15. Nov., Seite 2347-2357
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:44
|g year:2023
|g number:30
|g day:15
|g month:11
|g pages:2347-2357
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|u http://dx.doi.org/10.1002/jcc.27201
|3 Volltext
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