The following options are available when IR spectrum is selected from the list of properties.
Results file: Select the CASTEP results file from which the Hessian (dynamical matrix) and ATP tensor (Born charges) information will be taken. When more than one set of results are available, use the button to browse the current directory and appropriate subdirectories for results files.
Import Hessian from CASTEP output: Imports the Hessian and ATP tensor data, if present, from the selected CASTEP results file into the current structure document.
This button is enabled only if the currently active document contains a structure for which CASTEP results for the dynamical matrix at the Γ-point are available.
Once a Hessian has been imported, vibrational mode frequencies and, if ATP tensors were calculated, absorption intensities can be displayed in the form of a list of values or graphically as a vibrational spectrum using the Vibrational Analysis tool.
|Menu||Modules | CASTEP | Analysis | IR spectrum|
|Toolbar||| Analysis | IR spectrum|
Analyzing CASTEP results
Visualizing vibrational spectra
Raman spectrum selection - CASTEP Analysis dialog
Requesting polarizability, IR and Raman spectra
CASTEP Analysis dialog