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

0394693 - ÚOCHB 2014 RIV GB eng J - Journal Article
Kupka, T. - Stachów, M. - Kaminský, Jakub - Sauer, S. P. A.
Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
Magnetic Resonance in Chemistry. Roč. 51, č. 8 (2013), s. 482-489. ISSN 0749-1581. E-ISSN 1097-458X
R&D Projects: GA ČR GPP208/10/P356
Institutional support: RVO:61388963
Keywords : isotropic nuclear magnetic shielding * CBS * CCSD(T) * pcS-2 * aug-cc-pVTZ-J * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.559, year: 2013

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.
Permanent Link: http://hdl.handle.net/11104/0223096