The following options are available when NMR is selected from the list of properties.
NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if you have purchased this module.
Results file: Select the CASTEP results file from which the NMR information will be taken. When more than one set of results is available, use the button to browse the current directory and appropriate subdirectories for results files.
Assign isotropic chemical shielding to structure: Adds the NMRShielding property to the atoms for which NMR shielding data are available.
Assign electric field gradients to structure: Adds the EFGQuadrupolarCoupling and EFGAsymmetry properties to the atoms for which electric field gradient data are available.
Once added, all three of these properties are accessible via the Properties Explorer and can be used for labeling.
|Menu||Modules | CASTEP | Analysis | NMR|
|Toolbar||| Analysis | NMR|
Analyzing CASTEP results
Displaying NMR results
CASTEP Analysis dialog