Table 1. Atomic (Ionic) Repulsion Energies W1[ρ] Obtained by the MRF-1 Model and PBE Compared to Reference W1[ρ], Obtained with the Gamess-US Package55 Using Full-CI (for the First Four Systems) and CCSD Wavefunctions (Other Systems)a.
| atom/ion | reference | MRF-1 | PBE | SCE |
|---|---|---|---|---|
| He | –1.1029 | –1.1844 | –1.1047 | –1.4982 |
| H– | –0.4532 | –0.4681 | –0.4413 | –0.5689 |
| Be | –2.8341 | –2.8044 | –2.8430 | –4.0195 |
| Li– | –1.9462 | –2.1170 | –1.9617 | –2.7308 |
| F– | –10.889 | –10.741 | –10.997 | –16.940 |
| Ne | –12.765 | –12.823 | –12.876 | –20.041 |
| Mg | –16.701 | –16.365 | –16.913 | –26.709 |
| Cl– | –28.89 | –28.48 | –29.19 | –47.26 |
| Ar | –31.35 | –31.19 | –31.68 | –51.49 |
| Ca | –35.60 | –35.92 | –36.85 | –60.34 |
| MAE | - | 0.17 | 0.24 | - |
a
The aug-cc-pCVXZ basis set of Dunning56 has been used (X = 6 for He and H–, X = 5 for F– and Ne, X = T for Be and Li– and X = Q for the other atoms). The SCE values W∞[ρ] computed from the same densities are also reported.