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

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 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 © 2013 John Wiley & Sons, Ltd.     

Gröbner bases, H-bases and interpolation

The paper is concerned with a construction for H-bases of polynomial ideals without relying on term orders. The main ingredient is a homogeneous reduction algorithm which orthogonalizes leading terms instead of completely canceling them. This allows for an extension of Buchberger's algorithm to construct these H-bases algorithmically. In addition, the close connection of this approach to minimal degree interpolation, and in particular to the least interpolation scheme due to de Boor and Ron, is pointed out.

     

Asbestfilter

Ohne Zusammenfassung     

Tafelleim oder Leimgallerte?

Ohne Zusammenfassung     

Leim und Gelatine

Ohne Zusammenfassung