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Non perturbative calculation of molecular magnetic properties within current density functional theory

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Figure

TABLE I. Molecular magnetizabilities (10−are given relative to CCSD(T) benchmark data from Ref.30 J T−2) calculated using DFT functionals in the aug-cc-pCVTZ basis set
TABLE II. Molecular magnetizabilities (10−the aug-cc-pCVTZ basis set. Errors are given relative to CCSD(T) benchmark data from Ref.30 J T−2) calculated using DFT functionals with VRG(LHC) current correction in ? .
TABLE III. Molecular magnetizabilities (10−30 J T−2) calculated using DFT functionals with VRG(TP) current correction inthe aug-cc-pCVTZ basis set
TABLE IV. Hypermagnetizability tensor elements (SI a.u.) calculated using DFT functionals in the aug-cc-pCVTZ basis set.The corresponding Hartree–Fock results are included for comparison.
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