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Calculation Of NMR Chemical Shifts

Calculation of NMR chemical shifts (or to be more accurate NMR chemical shielding tensors) are requested via the keyword

PROP=NMR

Use of gauge-including atomic orbitals (GIAOs) to ensure gauge-origin-independent results in such calculations is the default choice. Calculations without GIAOs cannot be recommended except for testing; such calculations are possible via the additional keyword GIAO=OFF.

Examples

NMR chemical shift calculations

Recommendations for NMR Chemical Shift Calculations

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Page last modified on January 15, 2009, at 09:09 PM
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