β Scribed by S. Ferchiou; C. Giessner-Prettre
No coin nor oath required. For personal study only.
The contribution of basisset extension to the calculated chemiulkift variation due to inr~rmolecular interaction is investigated for water and methane dimers and for the water-proton system. The results show that for protons the error due to the fiite size of the basis set is small enough to be neglected; however. it can be of measurable magnitude for the nuclei of non-hydrogen atoms. Therefore, the counterpoise correction should be taken into account. The variation of this correction with the basis set is e.wmined in the case of the water dimer.
π SIMILAR VOLUMES
## Abstract We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchangeβcorrelation functional performs remarkably well
The nuclear magnetic shielding tensor and the spin-rotation constant of the hydrogen molecule have been studied at the full configuration interaction level using a sequence of systematically enlarged basis sets which allow extrapolation to the basis set limit. The computed and experimental values fo