Open Access
Table 1
Summary of the computational schemes for S I.
| Parity | MR-MCDHF | MR-RCI | AS | NCSFs |
|---|---|---|---|---|
| even | 3s23p3np (n = 3 − 8), | 3p6, 3s23p3np (n = 3 − 8), 3s23p3nf (n = 4, 6), | ||
| 3s23p3nf (n = 4, 5), 3p6 | 3s3p3np7d (n = 3 − 7), 3sp3nf7d (n = 4, 5), 3s23pnp7d2 (n = 3, 4) | {12s, 12p, 11d, 10f, 9g, 8h} | 11 049 420 | |
| odd | 3s23p3ns (n = 4 − 7), | 3s3p5, 3s23p3n (n = 4 − 8), | ||
| 3s23p3nd (n = 3 − 7) | 3p54s, 3s23p3nd (n = 3 − 7), | {12s, 12p, 11d, 10f, 9g, 8h} | 8 146 099 | |
| 3s3p5, 3p54s | 3s3p3ns7d (n = 4 − 7), 3sp3nd7d (n = 3 − 7), 3p57d, 3s23p4s7d2, 3s3p4np (n = 4 − 8) | |||
Notes. MR-MCDHF and MR-RCI, respectively, denote the multi-reference sets used in the MCDHF and RCI calculations. AS is the active sets of orbitals. NCSFs are the numbers of generated CSFs in the final RCI calculations.
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