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Table 1.
Summary of active space construction strategies used in this work.
| Strategy | OS | Inactive core | NCSFs |
||
|---|---|---|---|---|---|
| Even | Odd | ||||
| VV | AS4 | [Kr] | 2078 | 2256 | |
| VV+CV | AS4 | [Ar]3d10 | 349 894 | 464 978 | |
| VV+CV+CC | AS4 | [Ar]3d10 | 7 252 853 | 10 258 516 | |
| VV+CV+CC+extended MR | AS4 | [Ar]3d10 | 10 870 442 | 12 661 982 | |
| VV+CV+CC+extended MR | AS5 | [Ar]3d10 | 14 255 953 | 16 514 844 | |
Notes. NCSFs is the number of CSFs.
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