howto:xas_tdp
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howto:xas_tdp [2021/08/02 15:28] – [FAQ] abussy | howto:xas_tdp [2021/08/02 15:40] – [FAQ] abussy | ||
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- | where $\varepsilon_a$ is the orbital energy of a virtual MO and $\varepsilon_I$ the energy of the donor core MO. Under Koopman' | + | where $\varepsilon_a$ is the orbital energy of a virtual MO and $\varepsilon_I$ the energy of the donor core MO. Under Koopman' |
The IP can be accurately calculated using the second-order electron propagator equation: | The IP can be accurately calculated using the second-order electron propagator equation: | ||
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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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=== Why is the LOCALIZE keyword required ? === | === Why is the LOCALIZE keyword required ? === | ||
- | In order to efficiently evaluate the antisymmetric integrals of the type $\l$ | + | In order to efficiently evaluate the antisymmetric integrals of the type $\langle Ia || jk \rangle$, the same local RI scheme as XAS_TDP is used. Therefore, the core state $I$ needs to be local in space. However, the rotation required to get the pseudocanonical orbitals needed for the original GW2X scheme may break this localization, |
howto/xas_tdp.txt · Last modified: 2024/02/24 10:01 by oschuett