How many shades of grey? On the proximity of density functional approximation to ab initio method via calculations of electric multipole moments

The wide spreading of the application Density Functional Approximation via its represtnatives, i.e. Functionals (DFs), in almost all fields computational chemistry is globally witnessed. Therefore, it believed that an evaluation their performance tedious calculations will offer useful insights to both users and developers. As such we chose prediction electric multipole moments first fourth order, namely dipole (µα/ea0), quadrupole , octupole hexadecapole . Values at ab initio up highly accurate couple cluster with singles doubles (reference values) as well different flavors DFs: hybrid, GGA, double long range corrected, including dispersion correction, hybrid corrected some from Minessota family. target set a group 10 molecules C2ν symmetry. results were further analyzed root mean square deviation (RMSD) method find most proximal reference CCSD. functionals PBE1PBE, CAM-B3LYP B2PLYP seem survive proximity test, whereas B97D, M05, M06 M08 provide are least CCSD ones.