NMR¶

NMR chemical shifts and NMR spin-spin couplings can be calculated. Effects due to spin-orbit coupling can be included. All electron basis sets can be used.

The separate program EPR/NMR ($AMSBIN/epr) program is no longer documented, since most of its capabilities are implemented in newer modules. See the documentation of the EPR/NMR module in the old ADF 2010 Properties document.

Worked out examples on chemical shift- and spin-spin-coupling calculations can be found in the tutorials section:

• Chemical shifts and nuclear spin-spin coupling constants w. NBO analysis: Analysis of NMR parameters with Localized Molecular Orbitals
• Chemical shifts and nuclear spin-spin coupling constants w. visualization of the spectrum in the GUI: H-NMR spectrum with spin-spin coupling