Electronic excitations (TD-DFT) selection

Checking the Electronic excitations (TD-DFT) 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.

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.

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