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 of chemical shift and spin-spin coupling calculations can be found in the tutorials section:

• Chemical shifts and nuclear spin-spin coupling constants with NBO analysis: Analysis of NMR parameters with Localized Molecular Orbitals

• Chemical shifts and nuclear spin-spin coupling constants with visualization of the spectrum in the GUI: H-NMR spectrum with spin-spin coupling

• NMR Chemical Shifts
• Paramagnetic NMR Chemical Shifts
• NMR spin-spin coupling constants