Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets.

ABSTRACT: This paper presents a systematic study of applying composite method approximations with locally dense basis sets (LDBS) to efficiently calculate NMR shielding constants in small and medium-sized molecules. The pcSseg-n series of basis sets are shown to have similar accuracy to the pcS-n series when n ≥ 1 and can slightly reduce computational costs. We identify two different LDBS partition schemes that perform very effectively for density functional calculations. We select a large subset of the recent NS372 database containing 290 H, C, N, and O shielding values evaluated by reference methods on 106 molecules to carefully assess methods of the high, medium, and low computational costs to make practical recommendations. Our assessment covers conventional electronic struc

SUBMITTER: Liang J 

PROVIDER: S-EPMC10315417 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature