basis_sets
Differences
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basis_sets [2015/07/29 11:00] – oschuett | basis_sets [2020/11/07 12:57] (current) – oschuett | ||
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===== 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 '' |
< | < | ||
| | ||
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* The second number specifies the minimal angular quantum number $l_\text{min}$ (here: 0). | * The second number specifies the minimal angular quantum number $l_\text{min}$ (here: 0). | ||
* The third number specifies the maximal angular quantum number $l_\text{max}$ | * The third number specifies the maximal angular quantum number $l_\text{max}$ | ||
- | * The fourth number specifies the number of exponents (here: 4). | + | * The fourth number specifies the number of exponents |
- | The following numbers 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 $n_l$. |
* 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 10-13** specify the coefficients of the first set. | **Line 10-13** specify the coefficients of the first set. | ||
- | Each line consists of an exponent $\alpha_j$, followed by contraction coefficients $c_{ij}$. For example, line 10 starts with the exponent (1.182), followed by the two contraction coefficients for s-functions (0.321 and 0.0), followed by the two contraction coefficients for p-functions (0.046 and 0.0). | + | Each line consists of an exponent $\alpha_j$, followed by contraction coefficients $c_{ij}$. For example, line 10 starts with the exponent (1.181), followed by the two contraction coefficients for s-functions (0.321 and 0.0), followed by the two contraction coefficients for p-functions (0.046 and 0.0). |
+ | |||
+ | The entire set consists of $\sum_{l=l_\text{min}}^{l_\text{max}} n_l \cdot (l+1)$ basis functions. Each basis function consists of $N$ terms - one for every exponent. | ||
The entire first set consists of the following 8 basis functions: | The entire first set consists of the following 8 basis functions: | ||
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\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) & |
basis_sets.1438167656.txt.gz · Last modified: 2020/08/21 10:15 (external edit)