Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations

Research output: Contribution to journalJournal article

Teobald Kupka, Michal Stachów, Jakub Kaminsky, Stephan P. A. Sauer

A linear correlation between isotropic nuclear magnetic shielding constants for seven model molecules (CH2O, H2O, HF, F2, 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 polarizationconsistent pcS-n basis sets is reported. This dependence was also supported by inspection of profiles of deviation between CBS estimated nuclear shieldings and obtained with 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.
Original languageEnglish
JournalMagnetic Resonance in Chemistry
Volume51
Issue number8
Pages (from-to)482-489
Number of pages8
ISSN0749-1581
DOIs
Publication statusPublished - 2013

    Research areas

  • Faculty of Science - NMR Spectroscopy, NMR; chemical shift, ab initio HF and DFT computations, Computational Chemistry, Quantum Chemistry

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