howto:xas_tdp
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howto:xas_tdp [2021/08/02 15:36] – [Brief theory recap] abussy | howto:xas_tdp [2021/08/02 15:39] – [Simple examples] abussy | ||
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The only difference between the above input file and that of a standard XAS LR-TDDFT calculation is the addition of the ''& | The only difference between the above input file and that of a standard XAS LR-TDDFT calculation is the addition of the ''& | ||
- | In the output file, the correction for each S $2p$ is displayed. Note that the correction amounts to a shift of 1.9 eV compared to standard XAS LR-TDDFT, leading to a first singlet excitation energy of 164.4 eV (at the L$_3$ edge). This fits [[https:// | + | In the output file, the correction for each S $2p$ is displayed. Note that the correction amounts to a shift of 1.9 eV compared to standard XAS LR-TDDFT, leading to a first singlet excitation energy of 164.4 eV (at the L$_3$ edge). This fits [[https:// |
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howto/xas_tdp.txt · Last modified: 2024/02/24 10:01 by oschuett