CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Properties tab > Polarizability, IR and Raman spectra selection - Properties tab: CASTEP Calculation dialog

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:

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.

Access methods

Menu Modules | CASTEP | Calculation | Properties | Polarizability, IR and Raman spectra
Toolbar CASTEP | Calculation | Properties | Polarizability, IR and Raman spectra
See Also:

Properties tab - CASTEP Calculation dialog
Requesting polarizability, IR and Raman spectra
Infrared spectra

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