CP2K Open Source Molecular Dynamics

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howto:resp [2015/12/08 12:31] – [Periodic fitting] dgolzehowto: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 
- [[doi>10.1039/C4CP04638B | Phys. Chem. Chem. Phys., 17 , 14307-14316 (2015).]]\\+ [[doi>10.1039/C4CP04638B | Phys. Chem. Chem. Phys., 17 , 14307-14316 (2015).]]
 In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp#Fitting the variance (REPEAT method)|below]]. In the periodic case, CP2K offers also the possibility to fit the variance of the potential instead of the absolute values, see [[resp#Fitting the variance (REPEAT method)|below]].
  
howto/resp.txt · Last modified: 2024/01/15 09:24 by oschuett