Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
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Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations. / Kupka, Teobald; Stachów, Michal; Kaminsky, Jakub; Sauer, Stephan P. A.
In: Magnetic Resonance in Chemistry, Vol. 51, No. 8, 2013, p. 482-489.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations
AU - Kupka, Teobald
AU - Stachów, Michal
AU - Kaminsky, Jakub
AU - Sauer, Stephan P. A.
PY - 2013
Y1 - 2013
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - NMR Spectroscopy
KW - NMR; chemical shift
KW - ab initio HF and DFT computations
KW - Computational Chemistry
KW - Quantum Chemistry
U2 - 10.1002/mrc.3974
DO - 10.1002/mrc.3974
M3 - Journal article
C2 - 23749459
VL - 51
SP - 482
EP - 489
JO - Magnetic Resonance in Chemistry
JF - Magnetic Resonance in Chemistry
SN - 0749-1581
IS - 8
ER -
ID: 45665355