A bug has been discovered that affects the results of certain types of NMR calculations with ADF2004 and older versions.
- Isotropic shieldings are correct with all “normal” options.
- The off-diagonal part of the shielding tensors may not be calculated correctly in the NMR executable
- In case of the (obsolete) Pauli relativistic option in the NMR executable,
the diagonal part of the shielding tensor may also be incorrect.
- The complete NMR shielding tensors obtained from the EPR executable are correct.
ADF users who perform NMR calculations should check the details in the updated NMR documentation. In the ADF2005 release, these problems have been fixed.