NMR chemical shift
NMR spectroscopy is one of the principal techniques used to obtain physical, chemical, electronic and structural information about a molecule. The NMR chemical shift describes the dependence of nuclear magnetic energy levels on the electronic environment in a molecule.
NMR chemical shifts can be calculated in ADF with a separate NMR module.
- relativistic effects (ZORA and spin-orbit coupling) can be included
- code is parallelized
- all electron basis sets for all elements
- possibility to calculate shieldings of all or only selected nuclei, easy with the ADF-GUI
- the SAOP XC potential can give accurate results
- Nucleus-Independent Chemical Shifts (NICS) can be calculated
The analysis of the different orbital contributions to the shielding tensor can be done much more extensively with the EPR/NMR module. However, this EPR/NMR module is in other aspects more limited than the NMR module.
Links
ADF User Documentation: NMR chemical shift (NMR module),
EPR/NMR module,
NICS
ADF-GUI: spectroscopic properties
Examples: NMR chemical shift
References: NMR chemical shift
Related properties: NMR spin-spin coupling, nuclear quadrupolar interaction (EFG)
