Recent Changes - Search:

edit SideBar

Calculation Of NMR Chemical Shifts

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


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.


NMR chemical shift calculations

Recommendations for NMR Chemical Shift Calculations

Edit - History - Print - Recent Changes - Search
Page last modified on January 15, 2009, at 08:09 PM
CFOUR is partially supported by the U.S. National Science Foundation.