Property Programs

The CPL program, written by Jochen Autschbach in the group of Tom Ziegler, is now available for the calculation of nuclear spin-spin coupling constants that play a role in NMR. Relativistic effects can be included (ZORA and spin-orbit). An EPR/NMR program written by S. Patchkovskii, based on an earlier version by G. Schreckenbach has also been made available by the Calgary group. Its functionality partially overlaps and partially exceeds existing functionality of the NMR and ESR options within the ADF package. Steve Wolff's implementation for analytic second derivatives is made available in the SD program. This implementation is currently still slow and the traditional implementation in ADF, using finite difference techniques is still recommended for the time being.

For more information, please consult the Properties document and the examples.