OPBE: A promising density functional for the calculation of nuclear shielding constants
- 化学化工－已发表论文 
We investigate the performance for nuclear magnetic constant calculations for a selective set of density functional methods (B3LYP, PBE0, BLYP, PBEPBE, OLYP and OPBE). The testing set includes the C-13, N-15, O-17 and F-19 magnetic shieldings and chemical shifts of 23 molecules with 64 comparisons altogether. The results are compared and contrasted to the experimental gas phase data. We find that the OPBE exchange-correlation functional performs remarkably well for the whole set of the testing system, rendering OPBE the best GGA (generalized gradient approximation) functional, determined from energy criteria, for the prediction of nuclear magnetic constants. (c) 2006 Elsevier B.V. All rights reserved.