MAGRES_TASK (.param)
Keyword type
String
Description
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.
Default
Shielding
Example
MAGRES_TASK : NMR