Benchmarking Magnetizabilities with Recent Density Functionals

We have assessed the accuracy for magnetic properties of a set 51 density functional approximations, including both recently published as well already established functionals. The assessment considers series 27 small molecules and is based on comparing predicted magnetizabilities to literature reference values calculated using coupled cluster theory with full singles doubles perturbative triples [CCSD(T)] employing large basis sets. most accurate magnetizabilities, defined smallest mean absolute error, were obtained BHandHLYP functional. Three six studied Berkeley functionals three range-separated Florida also yield magnetizabilities. Also some older like CAM-B3LYP, KT1, BHLYP (BHandH), B3LYP PBE0 perform rather well. In contrast, unsatisfactory performance was generally Minnesota functionals, which are therefore not recommended calculations magnetically induced current susceptibilities, related such nuclear shieldings. demonstrate that can be by numerical integration magnetizability density; we implemented this approach new feature in gauge-including method (GIMIC). Magnetizabilities from susceptibilities within even when analytical approaches second derivative energy been implemented. visualized, providing additional information otherwise easily accessible spatial origin