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basis_sets [2015/07/29 11:00] oschuettbasis_sets [2017/10/04 14:56] – fixed small copy mistake 152.88.80.182
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 ===== File Format ===== ===== File Format =====
  
-We explain the file-format using the following example from the file ''$CP2K_HOME/tests/QS/BASIS_SET'':+We explain the file-format using the following example from the file ''$CP2K_HOME/data/BASIS_SET'':
 <code> <code>
    # Silicon    # Silicon
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 \varphi_2(\vec r) & Y_{0,0} \cdot e^{-0.056 r^2} \\ \varphi_2(\vec r) & Y_{0,0} \cdot e^{-0.056 r^2} \\
  
-\varphi_3(\vec r) & Y_{1,-1}\cdot r \left [0.046 \cdot e^{-1.181r^2}  -0.263 \cdot e^{-0.445r^2} -0.543 \cdot e^{-0.164r^2} - 0.543 \cdot e^{-0.056 r^2} \right ] \\+\varphi_3(\vec r) & Y_{1,-1}\cdot r \left [0.046 \cdot e^{-1.181r^2}  -0.263 \cdot e^{-0.445r^2} -0.543 \cdot e^{-0.164r^2} - 0.356 \cdot e^{-0.056 r^2} \right ] \\
  
-\varphi_4(\vec r) & Y_{1,0}\cdot r \left [0.046 \cdot e^{-1.181r^2}  -0.263 \cdot e^{-0.445r^2} -0.543 \cdot e^{-0.164r^2} - 0.543 \cdot e^{-0.056 r^2} \right ] \\+\varphi_4(\vec r) & Y_{1,0}\cdot r \left [0.046 \cdot e^{-1.181r^2}  -0.263 \cdot e^{-0.445r^2} -0.543 \cdot e^{-0.164r^2} - 0.356 \cdot e^{-0.056 r^2} \right ] \\
  
-\varphi_5(\vec r) & Y_{1, +1}\cdot r \left [0.046 \cdot e^{-1.181r^2}  -0.263 \cdot e^{-0.445r^2} -0.543 \cdot e^{-0.164r^2} - 0.543 \cdot e^{-0.056 r^2} \right ] \\+\varphi_5(\vec r) & Y_{1, +1}\cdot r \left [0.046 \cdot e^{-1.181r^2}  -0.263 \cdot e^{-0.445r^2} -0.543 \cdot e^{-0.164r^2} - 0.356 \cdot e^{-0.056 r^2} \right ] \\
  
 \varphi_6(\vec r) & Y_{1,-1} \cdot r \cdot e^{-0.056 r^2} \\ \varphi_6(\vec r) & Y_{1,-1} \cdot r \cdot e^{-0.056 r^2} \\
basis_sets.txt · Last modified: 2020/11/07 12:57 by oschuett