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.
Method: Select the technique to use to calculate Raman intensities from the dropdown list. Available options are:
- Linear response
- Finite displacement
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.
The frequency range can only be specified only if Method is set to Finite displacement.
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| Menu | Modules | CASTEP | Calculation | Properties | Polarizability, IR and Raman spectra | More... |
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 | Calculation | Properties | Polarizability, IR and Raman spectra | More...
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See Also:
Polarizability, IR and Raman spectra - Properties tab
Requesting polarizability, IR and Raman spectra
Infrared spectra