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Table 1.
Reference configurations and active orbital sets used to build up the MCDF active space by single and double electron excitations to the corresponding active orbital sets along with the number of configuration state functions (CSFs) generated for the MCDF expansions in Fe IX – Fe XVI.
| Ion | Reference configurations | Active orbital set | Number of CSFs |
|---|---|---|---|
| Fe IX | 3p6, [3p]3d, [2p]3d, [1s]3d | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 20009 |
| Fe X | 3p5, [2p]3p6, [1s]3p6 | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 6312 |
| Fe XI | 3p4, [2p]3p5, [1s]3p5 | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 12981 |
| Fe XII | 3p3, [2p]3p4, [1s]3p4 | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 37967 |
| Fe XIII | 3p2, [2p]3p3, [1s]3p3 | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 46771 |
| Fe XIV | 3p, [2p]3p2, [1s]3p2 | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 35109 |
| Fe XV | 3s2, [2p]3s23p, [1s]3s23p | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 16853 |
| Fe XVI | 3s, [2p]3s2, [2p]3s3p, [1s]3s2, [1s]3s3p | {1s, 2s, 2p, 3s, 3p, 3d, 4s} | 25914 |
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