howto:xas_tdp
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howto:xas_tdp [2021/08/02 15:28] – [FAQ] abussy | howto:xas_tdp [2021/08/02 15:36] – [Brief theory recap] 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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=== 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