Checking the Electronic excitations checkbox on the Properties tab displays options for calculating electronic excitations.
Calculate energies of: Specify the number of excited states which will be calculated. Default = 6.
The excitation data will be reported in the
<seedname>_TDDFT.castep output file.
Calculate optical properties: If checked, the transition probabilities for these states will be calculated to provide access to optical properties.
Optical properties can currently only be calculated for isolated molecules in supercells. If your system of interest is a bulk material, you must uncheck the Calculate optical properties checkbox in order to proceed with the calculation of electronic excitations.
Optimize geometry for: Specify the excited state whose geometry should be optimized. Default = 1 (that is, the first excited state).
The optimized structure for the specified state will be saved in the
<seedname>_TDDFT_GO.xsd output file.
|Menu||Modules | CASTEP | Calculation | Properties | Electronic excitations|
|Toolbar||| Calculation | Properties | Electronic excitations|
Properties tab - CASTEP Calculation dialog
Requesting electronic excitations