howto:resp
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howto:resp [2015/12/08 12:31] – [Periodic fitting] dgolze | howto:resp [2015/12/08 12:32] – [Periodic fitting] dgolze | ||
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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 | ||
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In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp# | In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp# | ||
howto/resp.txt · Last modified: 2024/01/15 09:24 by oschuett