Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields

In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect correlation exotic response properties such as molecular electronic anapole susceptibilities is studied the performance various approximations benchmarked against CCSD and/or MP2. Atoms traditionally classified into `diamagnetic' `paramagnetic' based their isotropic to uniform magnetic fields. However, in paper we propose more fine-grained classification systems basis generally non-uniform relation orientation different qualitative responses also considered.