CP2K Open Source Molecular Dynamics

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basis_sets [2015/03/23 15:31] – [File Format] 129.132.210.65basis_sets [2015/07/29 11:02] – oschuett
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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>
  1   # Silicon  1   # Silicon
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   * The fourth number specifies the number of exponents (here: 4).   * The fourth number specifies the number of exponents (here: 4).
  
-The following number specify the number of contracted basis functions for each angular momentum value. +The following numbers specify the number of contracted basis functions for each angular momentum value. 
   * The fifth number specifies the number of contractions for $l=0$ or s-functions (here: 2).   * The fifth number specifies the number of contractions for $l=0$ or s-functions (here: 2).
   * The sixth number specifies the number of contractions for $l=1$ or p-functions (here: 2).   * The sixth number specifies the number of contractions for $l=1$ or p-functions (here: 2).
basis_sets.txt · Last modified: 2020/11/07 12:57 by oschuett