NMR Spectra

• NMR within computational can be calculated by three primary methods:
  • GAIO - Gauge-independent atomic orbital
  • IGAIM - Individual gauges for atoms in molecules
  • CSGT - Continuous set of gauge transformation
• The accuracy of each method can be system dependent
• All NMR shifts are calculated, regardless of isotopic nature
• Requires a reference compound for 0
  • Typically TMS, NH3 or H2O
• Very sensitive to functional choice
  • B3LYP doesn’t perform particularly well