howto:resp
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howto:resp [2015/12/04 15:05] – use special INP-links oschuett | howto:resp [2015/12/08 12:32] – [Periodic fitting] dgolze | ||
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\end{equation} | \end{equation} | ||
For more details see: | For more details see: | ||
- | * [[doi> | + | [[doi> |
==== Periodic fitting ==== | ==== Periodic fitting ==== | ||
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\end{equation} | \end{equation} | ||
where $g_a$ is a Gaussian function centered at atom $a$. The periodic fitting is embedded in a Gaussian and plane waves (GPW) framework and described in detail in | where $g_a$ is a Gaussian function centered at atom $a$. The periodic fitting is embedded in a Gaussian and plane waves (GPW) framework and described in detail in | ||
- | * [[doi> | + | [[doi> |
- | In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see below. | + | In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp# |
===== Basic input ===== | ===== Basic input ===== | ||
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* Metal-organic framework IRMOF-1 - periodic fit using REPEAT : {{: | * Metal-organic framework IRMOF-1 - periodic fit using REPEAT : {{: | ||
* Metal-organic framework MIL-53-Al - periodic fit using REPEAT: {{: | * Metal-organic framework MIL-53-Al - periodic fit using REPEAT: {{: | ||
- | * Graphene on Ru(0001) - periodic fit: | + | * Graphene on Ru(0001) - periodic fit: {{: |
howto/resp.txt · Last modified: 2024/01/15 09:24 by oschuett