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Table 2.
Summary of the active space construction.
| Parity | MR | Extended MR in RCI | NCSFs | |||
|---|---|---|---|---|---|---|
| 3p63d3, 3p63d24s, | 3p43d44s | |||||
| 3p63d4s2, 3p63d4p2, | 3p43d34s2 | |||||
| Even | 3p64s24d, 3p63d4s4d, | 3p43d5 | 14 089 101 | |||
| 3p63d4s5s, 3p63d24d, | ||||||
| 3p63d4d2, 3p64s4d2, | ||||||
| 3p64s4p2 | ||||||
| 3p63d24p, 3p63d4s4p, | 3p43d34s4p | |||||
| Odd | 3p64s4p4d, 3p63d4s5p, | 3p43d44p | 15 573 967 | |||
| 3p63d4p4d, 3p64s24p, | ||||||
| 3p64p4d2 | ||||||
Notes. MR: multireference, where the targeted configurations are labelled in boldface; and NCSFs: number of CSFs.
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