Polarizability, IR and Raman spectra selection
Checking the Polarizability, IR and Raman spectra checkbox on the Properties tab displays options for calculating dielectric permittivity and molecular polarizability.
System type: Select the option from the dropdown list that best describes the system being studied or choose Auto for automatic detection. Available options are:
- Auto
- Crystal
- Molecule
- Linear
Calculate Raman intensities: When checked, activities for Raman active vibrations will be calculated. Subsequently CASTEP analysis can be used to construct Raman mode intensities for a given temperature and laser wavelength from calculated activities.
More...: Provides access to the CASTEP IR and Raman Options dialog, which allows you to set additional parameters affecting a polarizability, IR and Raman calculation, including the convergence tolerance and Raman frequency range.
Access methods
| Menu | Modules | CASTEP | Calculation | Properties | Polarizability, IR and Raman spectra |
| Toolbar |
 | Calculation | Properties | Polarizability, IR and Raman spectra
|
See Also:
Properties tab - CASTEP Calculation dialog
Requesting polarizability, IR and Raman spectra
Infrared spectra