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Table 1.
Summary of active space construction.
| MR set | NCSFs | |||
|---|---|---|---|---|
| Even | Odd | Even | Odd | |
| RCI | ||||
| 3s23p2, 3s23p4p, 3s23p4f, | 3s3p3, 3s23p3d, 3s23p4s, | 799 548 | 787 578 | |
| 3s23p5p, 3s23p5f, 3s23p6p, | 3s23p4d, 3s23p5s, 3s23p5d, | |||
| 3p4, 3p34p, 3p34f, 3p35p, | 3s23p6s, 3s23p6d, 3s23p7s, | |||
| 3p35f, 3p36p | 3p33d, 3p34s, 3p34d, 3p35s, | |||
| 3p35d, 3p36s, 3p36d, 3p37s | ||||
| RCI (CV) additionally included configurations | ||||
| 3s3p23d, 3s23d2, | 3s3p24p, 3p37d, 3s23p7d | 5 954 032 | 4 815 663 | |
| 3s23d7d, 3s3p27d | ||||
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