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:
Calculate Raman intensities: When checked, intensities for Raman active vibrations will be calculated.
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.
|Menu||Modules | CASTEP | Calculation | Properties | Polarizability, IR and Raman spectra|
|Toolbar||| Calculation | Properties | Polarizability, IR and Raman spectra|
Properties tab - CASTEP Calculation dialog
Requesting polarizability, IR and Raman spectra