next up previous contents
Next: Optimization Up: Computing Atomic Transitions Previous: Introduction   Contents

Generating Configuration State Functions

The calculation starts with generating the configuration state functions using lsgen and lsreduce, which are explained in  [*], and  [*]. The first choice is the decision of the model to be used for generating expansions. In this example, the wave function expansions were obtained from orbital sets of increasing size characterized by their maximum quantum number. For orbital sets with $n=4$ or $n=5$, these were obtained, by single (S) and double (D) excitations from a multi-reference set, treating $1s^2$ as a common closed core. The multi-reference set contained all configurations $\{2s^22p^2\; {\mbox{or}}\;2p^{3}\}\{2p,3s,3p,3d,4s,4p,4d\}$ and $2s2p^{3}\{2p,3s,3p,3d\}$. Only those configuration states from SD excitations which interacted with at least one member of the multi-reference set were retained. To these expansions were added all configuration states of the form $1s^2.\{2\}^{m+1}\{2s,2p,\ldots, 6s,6p,6d,6f,6g\}^2$ at the $n=6$ stage and then $1s^2.\{2\}^{m+1}\{2s,2p,\ldots,7s,7p,7d,7f,7g\}^2$ at the $n=7$ stage. In this notation $\{2\}^{m+1}$ implies any combination of $2s,2p$ orbitals which, when coupled to two of the orbitals in the last orbital set, yields the required term and parity. All configuration files, including the multi-reference sets are located in the directory atsp2K/files_c. The configuration lists have *.c suffix, the reference lists are prefixed with mrlist.


next up previous contents
Next: Optimization Up: Computing Atomic Transitions Previous: Introduction   Contents
2001-10-11