howto:tddft
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- | ====== How to run a LR-TDDFT calculation for absorption and emission spectroscopy ====== | + | This page has been moved to: https://manual.cp2k.org/trunk/methods/properties/optical/tddft.html |
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- | 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:// | + | |
- | Note that the current module is based on an earlier TDDFT implementation [[https://chimia.ch/ | + | |
- | Please cite these papers if you were to use the TDDFT module for excitation energies / excited-state gradients. | + | |
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howto/tddft.1658155650.txt.gz · Last modified: 2022/07/18 14:47 by ahehn