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.

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