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Performing a Time-Dependent Density Functional Theory (TD-DFT) calculation involves predicting the excited electronic states of a molecular system using DFT principles.
Remember, while TD-DFT is a powerful method for predicting electronic excitations, the choice of functional and basis set can significantly affect the results. It's crucial to choose appropriate settings for your specific system and property of interest.
#P functional/basis set TD(Nstates=N)
The DFT functional and basis set of your choice (e.g., B3LYP/6-31G(d)), and N with the number of excited states you want to compute
25 авг 2024
