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

CASTEP IR and Raman Options dialog

The CASTEP IR and Raman Options dialog allows you to set additional parameters affecting a polarizability, IR and Raman calculation.

Convergence tolerance: Specify the value, in Å3, of the required convergence for the second-order response to the electric field. Default = 1.0e-5 Å3.

Scissors operator: Specify the value, in eV, of the scissors operator to be used in calculating the response to the electric field.

Initial frequency: Specify the value, in cm-1, of the minimal frequency for which Raman modes are calculated. Default = 0 cm-1.

Final frequency: Specify the value, in cm-1, of the maximal frequency for which Raman modes are calculated. Default = 10000 cm-1.

Help: Displays this Help topic.

Access methods

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

Polarizability, IR and Raman spectra - Properties tab
Requesting polarizability, IR and Raman spectra
Infrared spectra

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