NMR Chemical Shifts

NMR Chemical shifts have been implemented [113-117] in a separate property program NMR. It requires the TAPE21 result file from an ADF calculation. See the 'ADF Property Programs' document for the input description of the NMR module. The NMR module can be combined with the ZORA treatment for relativistic effects and with Spin-Orbit effects, making it suitable for treatment of heavy elements.

Note: NMR calculations on systems computed with Spin-Orbit relativistic effects can only be performed by the NMR module if the ADF calculation has suppressed usage of symmetry, i.e. when the symmetry used in the ADF calculation has been NOSYM.

The program CLGEPR (or simply 'EPR'), described separately, also contains NMR functionality. This NMR implementation provides a detailed breakdown of the orbital contributions to the calculated quantities. This can be of use for analysis purposes. Again, please check the separate 'ADF Property Programs' documentation for details.

Warning: the NMR and EPR property program will not always give the correct result for every SCF potential in the ADF calculation, like for example the SAOP potential, or if one uses COSMO in the ADF calculation. This is due to the GIAO method used in these property programs, which requires the calculation of the SCF potential, which is not done correctly for potentials, other than the standard LDA and GGA potentials. To obtain correct results one should, in addition to the use of TAPE21, also use TAPE10 that ADF generates, using the keywords SAVE TAPE10, and use it as input for the NMR or EPR property program. On this TAPE10 the SCF potential is written. See also the separate 'ADF Property Programs' documentation.