basis_sets
Differences
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basis_sets [2014/03/31 13:40] – sign fixes vondele | basis_sets [2020/08/21 10:15] – external edit 127.0.0.1 | ||
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Where $R(r)$ denotes the radial part and $Y_{lm}(\theta, | Where $R(r)$ denotes the radial part and $Y_{lm}(\theta, | ||
- | \[ R_i(r) = \sum_{j=1}^N c_{ij}\cdot \exp(-\alpha_j\cdot r^2) \] | + | \[ R_i(r) = r^{l_i} |
===== File Format ===== | ===== File Format ===== | ||
- | We explain the file-format using the following example from the file '' | + | We explain the file-format using the following example from the file '' |
< | < | ||
| | ||
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 | + | The following |
- | * The fifth number specifies the number of contractions for $l=0$ or s-functions (here: | + | * 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: | + | * The sixth number specifies the number of contractions for $l=1$ or p-functions (here: 2). |
**Line 10-13** specify the coefficients of the first set. | **Line 10-13** specify the coefficients of the first set. | ||
Line 57: | Line 57: | ||
\varphi_2(\vec r) & | \varphi_2(\vec r) & | ||
- | \varphi_3(\vec r) & | + | \varphi_3(\vec r) & |
- | \varphi_4(\vec r) & | + | \varphi_4(\vec r) & |
- | \varphi_5(\vec r) & | + | \varphi_5(\vec r) & |
- | \varphi_6(\vec r) & | + | \varphi_6(\vec r) & |
- | \varphi_7(\vec r) & | + | \varphi_7(\vec r) & |
- | \varphi_8(\vec r) & | + | \varphi_8(\vec r) & |
\end{align} | \end{align} | ||
Line 78: | Line 78: | ||
\begin{align} | \begin{align} | ||
- | \varphi_9(\vec r) & | + | \varphi_9(\vec r) & |
- | \varphi_{10}(\vec r) & | + | \varphi_{10}(\vec r) & |
- | \varphi_{11}(\vec r) & | + | \varphi_{11}(\vec r) & |
- | \varphi_{12}(\vec r) & | + | \varphi_{12}(\vec r) & |
- | \varphi_{13}(\vec r) & | + | \varphi_{13}(\vec r) & |
\end{align} | \end{align} | ||
basis_sets.txt · Last modified: 2020/11/07 12:57 by oschuett