Table 1.
Summary of active space construction.
| MR set | Active space | NCSFs | |||
|---|---|---|---|---|---|
| Even | Odd | Even | Odd | ||
| S II | |||||
| RCI | |||||
| 3s3p4, 3s23p23d, | 3s23p3, 3s23p24p, | {9s, 9p, 9d, 8f, 8g, 8h, 8i} | 478 170 | 873 674 | |
| 3s23p24s, 3s23p24d, | 3s3p33d, 3s23p24f, | ||||
| 3s23p25s | 3s23p25p | ||||
| RCI(CV) additionally included configurations | |||||
| 3s23p25d, 3p43d, | 3p5, 3s3p23d4p, | {9s, 9p, 9d, 8f, 8g, 8h, 8i} | 6 220 422 | 9 540 812 | |
| 3s3p23d2, 3p44s, | 3s3p23d5p, 3p44p, | {6s, 6p, 5d, 5f} for S from 2p | |||
| 3p44d, 3s3p23d4d, | 3p45p, 3p44f, | ||||
| 3s3p23d4s, 3p45s, | 3s3p23d4f, 3s3p35d, | ||||
| 3s3p23d5s | 3s3p34d, 3s3p34s | ||||
| Cl III | |||||
| RCI | |||||
| 3s3p4, 3s23p23d, | 3s23p3, 3s23p24p, | {9s, 9p, 9d, 8f, 8g, 8h, 8i} | 492 140 | 583 117 | |
| 3s23p24s, 3s23p24d | 3s3p33d, 3p5 | ||||
| RCI(CV) additionally included configurations | |||||
| 3p43d, 3s3p23d2, | 3s23p3d2, 3s3p34s, | {9s, 9p, 9d, 8f, 8g, 8h, 8i} | 6 466 816 | 4 111 005 | |
| 3s3p23d4s, 3s3p23d4d | 3p44p, 3s3p23d4p | {6s, 6p, 6d, 5f} for S from 2p | |||
| Ar IV | |||||
| RCI | |||||
| 3s3p4, 3s23p23d, | 3s23p3, 3s23p24p, | {9s, 8p, 8d, 8f, 8g, 7h, 7i} | 224 651 | 431 584 | |
| 3s23p24s | 3s3p33d, 3p5 | ||||
| RCI(CV) additionally included configurations | |||||
| 3s23p24d, 3p43d, | 3s23p3d2, 3s3p34s, | {9s, 8p, 8d, 8f, 8g, 7h, 7i} | 4 946 496 | 7 329 546 | |
| 3s3p23d2, 3s3p23d4s, | 3p44p, 3s3p23d4p, | {7s, 6p, 6d, 6f, 5g} for S from 2p | |||
| 3s3d24s, 3s23d3 | 3p33d2, 3s23p24f | ||||
Notes. RCI denotes CSF expansions from SD substitutions from the valence electrons of the configurations in the MR. RCI(CV) denotes CSF expansions from SD substitutions from the valence electrons of the configurations in the extended MR along with CSFs obtained by allowing at most one substitution (S) from the 2p shell to a smaller active orbital space. NCSFs is the number of CSFs.
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