next up previous contents
Next: Computing the wave functions Up: Computing Atomic Transitions Previous: Generating Configuration State Functions   Contents

Optimization

The second decision is which terms to include and how to proceed with the multiconfigurational calculations. The different states of the ions were grouped together and a radial basis determined for a set of terms and/or eigenvalues that were deemed to be important for the relativistic effects. In Table 2.1, shows the group of terms for which accurate Breit-Pauli results are required.


Table 2.1: Optimization strategies for groups of terms for N-like. Eigenfunctions for a specific term are designated by the dominant configuration. All weights are unity unless designated otherwise in parenthesis following the term.
   N-like    
   Config. Terms    
 Even    
 First Group: E1    
   $2s2p^4$ 2 S /, 2 P /, 2 S /, 4 P /    
 Second Group: E2    
   $2s^22p^2(^3P)3s$ 2 P /, 2 D /, 4 P /    
   $2s^22p^2(^1S)3s$ 2 S /    
 Third Group: E3    
   $2s^22p^2(^3P)3d$ 2 P /, 2 D /, 2 F /, 4 P /, 4 D /, 4 F /    
   $2s^22p^2(^1D)3d$ 2 S /,2 P /,2 D /,2 F /,2 G /    
   $2s^22p^3(^5S)3p$ 4 P /    
   $2s^22p^2(^1S)3d$ 2 D /    
          
 Odd    
 First Group: O1    
   $2s^22p^3$ 2 P /, 2 D /, 4 P /    
 Second Group: O2    
   $2p^5$ 2 P /    
 Third Group: O3    
   $2s^22p^2(^3P)3p$ 2 S /, 2 P /, 2 D /, 4 S /, 4 P /, 4 D /    
   $2s^22p^2(^1D)3p$ 2 P /, 2 D /, 2 F /    
   $2s^22p^3(^5S)3s$ 4 S /    
   $2s^22p^2(^1S)3p$ 2 P /    

This example demonstrates the computational steps for the first Even (E1), or 2 S /, 2 P /, 2 S / and 4 P / from $2s2p^4$ and first odd groups (O1), or 2 P /, 2 D / and 4 P / from $2s^22p^3$. They cover only the beginning of the spectra of O II and F III, however it is easy to extend the calculation for higher Z by modifying the included scripts, sh_mchf_E1 and sh_mchf_O1. To extend the spectra, the scripts need to be modified by including the terms according to  2.1.


next up previous contents
Next: Computing the wave functions Up: Computing Atomic Transitions Previous: Generating Configuration State Functions   Contents
2001-10-11