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