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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