howto:xas_tdp
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howto:xas_tdp [2021/08/02 15:35] – [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: |
howto/xas_tdp.txt · Last modified: 2024/02/24 10:01 by oschuett