CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
basis_sets

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
Next revisionBoth sides next revision
basis_sets [2015/03/23 15:31] – [File Format] 129.132.210.65basis_sets [2017/10/04 14:56] – fixed small copy mistake 152.88.80.182
Line 9: Line 9:
 ===== 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
Line 42: Line 42:
   * 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).
Line 57: Line 57:
 \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