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howto:tddft

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How to run a LR-TDDFT calculation for absorption and emission spectroscopy

This is a short tutorial on how to run linear-response TDDFT computations for absorption and emission spectroscopy. The TDDFT module enables a description of excitation energies and excited-state computations within the Tamm-Dancoff approximation (TDA) featuring GGA and hybrid functionals as well as semi-empirical simplified TDA kernels. The details of the implementation can be found in https://aip.scitation.org/doi/full/10.1063/1.5078682 and in https://pubs.acs.org/doi/10.1021/acs.jctc.2c00144 for corresponding excited-state gradients. Note that the current module is based on an earlier TDDFT implementation https://chimia.ch/chimia/article/view/2005_499. Please cite these papers if you were to use the TDDFT module for excitation energies / excited-state gradients.

howto/tddft.1658155650.txt.gz · Last modified: 2022/07/18 14:47 by ahehn