This keyword defines the type of NMR calculation to be performed.
NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if
you have purchased this module.
Available options for the
MAGRES_TASK keyword are:
- Shielding - performs a calculation of the NMR shielding tensor for all atoms in the model.
- EFG - performs a calculation of the electric field gradient tensor for all atoms in the model.
- NMR - performs a calculation of both the NMR shielding tensor and the electric field gradient tensor for all
atoms in the model.
MAGRES_TASK : NMR
CASTEP keyword glossary
CASTEP parameters keywords
Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014