CASTEP > Tasks in CASTEP > Analyzing CASTEP results > Displaying NMR results

Displaying NMR results

A CASTEP NMR calculation computes the chemical shielding tensor and the electric field gradients for all of the atoms in the system.

NMR in CASTEP is part of the separately licensed module NMR CASTEP. NMR calculations can only be performed if you have purchased this module.

To display the shielding tensor

  1. Choose Modules | CASTEP | Analysis from the menu bar to display the CASTEP Analysis dialog.
  2. Select NMR from the list of properties.
  3. Make sure that the desired 3D Atomistic document is the active document.
  4. Click the Assign isotropic chemical shielding to structure button to import the data into the model.
  5. Right-click in the 3D Viewer and select Label from the shortcut menu. Set the Object type to Atom, select NMRShielding from the Properties list, and click the Apply button to display the shielding tensors.

To display the electric field gradients

  1. Choose Modules | CASTEP | Analysis from the menu bar to display the CASTEP Analysis dialog.
  2. Select NMR from the list of properties.
  3. Make sure that the desired 3D Atomistic document is the active document.
  4. Click the Assign electric field gradients to structure button to import the data into the model.
  5. Right-click in the 3D Viewer and select Label from the shortcut menu. Set the Object type to Atom, select EFGQuadrupolarCoupling or EFGAsymmetry, as appropriate, from the Properties list, and click the Apply button to display the electric field gradients.

NMR properties are dynamic (that is, they are not present on atoms until they are assigned during analysis).

See Also:

NMR selection - CASTEP Analysis dialog

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
Legal Notices