Differences

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

--- basis_sets [2020/08/21 10:15] – external edit 127.0.0.1
+++ basis_sets [2020/11/07 12:57] (current) – oschuett
@@ Line 40: / Line 40: @@
   * The second number specifies the minimal angular quantum number  $l_\text{min}$  (here: 0).
   * The third number specifies the maximal angular quantum number  $l_\text{max}$   (here: 1).
-  * The fourth number specifies the number of exponents (here: 4).
+  * The fourth number specifies the number of exponents  $N$  (here: 4).
-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 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.
-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: