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. 2022 Mar 14;13(13):3864–3874. doi: 10.1039/d2sc00631f

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