Natural population analysis as applied to DFT and CASSCF(n,7) results.
| System | CASSCF(n,7) | DFT | ||||||
|---|---|---|---|---|---|---|---|---|
| Charge | 4f | 5d | 6s | Charge | 4f | 5d | 6s | |
| 1-Gd | 1.50 | 7.01 | 1.32 | 0.11 | 1.31 | 7.06 | 1.44 | 0.11 |
| 2-Tb | 1.47 | 8.01 | 1.34 | 0.11 | 1.28 | 8.08 | 1.45 | 0.12 |
| 3-Dy | 1.47 | 9.01 | 1.34 | 0.12 | 1.27 | 9.09 | 1.44 | 0.12 |
| 4-Ho | 1.47 | 10.01 | 1.34 | 0.12 | 1.29 | 10.05 | 1.46 | 0.12 |
| 5-Er | 1.46 | 11.00 | 1.34 | 0.12 | 1.29 | 11.05 | 1.46 | 0.12 |
| 6-Tm | 1.46 | 12.00 | 1.35 | 0.12 | 1.27 | 12.08 | 1.45 | 0.13 |
| 7-Yb | 1.47 | 13.00 | 1.34 | 0.12 | 1.22 | 13.21 | 1.36 | 0.13 |