期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 51, 期 8, 页码 482-489出版社
WILEY-BLACKWELL
DOI: 10.1002/mrc.3974
关键词
isotropic nuclear magnetic shielding; CBS; CCSD(T); pcS-2; aug-cc-pVTZ-J; DFT
资金
- Faculty of Chemistry, University of Opole [8/ICH/2013-S]
- Danish Center for Scientific Computing (DCSC)
- Carlsberg Foundation
- Danish Natural Science Research Council/The Danish Councils for Independent Research [272-08-0486]
- European Social Fund
- Grant Agency of the Czech Republic [P208/10/P356]
- [MNiSW/SGI3700/UOpolski/061/2008]
A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F-2, HCN, SiH4 and H2S) calculated with 37 methods (34 density functionals, RHF, MP2 and CCSD(T)), with affordable pcS-2 basis set and corresponding complete basis set results, estimated from calculations with the family of polarization-consistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and shieldings obtained with the significantly smaller basis sets pcS-2 and aug-cc-pVTZ-J for the selected set of 37 calculation methods. It was possible to formulate a practical approach of estimating the values of isotropic nuclear magnetic shielding constants at the CCSD(T)/CBS and MP2/CBS levels from affordable CCSD(T)/pcS-2, MP2/pcS-2 and DFT/CBS calculations with pcS-n basis sets. The proposed method leads to a fairly accurate estimation of nuclear magnetic shieldings and considerable saving of computational efforts. Copyright (c) 2013 John Wiley & Sons, Ltd.
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