Theory Basis
Largest System (electrons) err ρ KZG [29] iFCI finite element * C 6 H 4 (40) 3.4 × 10 −5 − 8.2 × 10 −5 modified-RKS [48] CASSCF gaussian/cc-pCV5Z ** HCN (14) 5 × 10 −4 SGB [50] MRCI gaussian/cc-pCVTZ ** F 2 (18) 3.8 × 10 −4 − 6.7 × 10 −3 DCEP-MRA [49] HF MRA * C 5 H 5 N 5 (70) 2.8 × 10 −6 − 4.2 × 10 −6 †
* complete basis ** incomplete basis † the calculation for the target density (ρ **data** ) and the inverse DFT problem are done in the same basis, which allows for better accuracies in the density (see Supplementary Table 1 in [29])