Calculations of frequency‐dependent molecular magnetizabilities with quasi‐relativistic time‐dependent generalized unrestricted Hartree–Fock method

The time‐dependent generalized unrestricted Hartree–Fock (TDGUHF) method combined with a two‐component quasi‐relativistic Hamiltonian generated from the Douglas–Kroll–Hess (DKH) transformation was developed to calculate frequency‐dependent molecular magnetizabilities, which are the linear response quantity of a molecule to an external magnetic field. By calculating the magnetizabilities of H2X (X = O, S, Se, and Te), the noble gases (He, Ne, Ar, Kr, and Xe) and small open shell molecules (CH2, CH3, and O2), we found that scalar relativistic terms affect mainly the diamagnetic magnetizability and spin‐orbit (SO) interaction affects the paramagnetic magnetizability. © 2007 Wiley Periodicals, Inc. J Comput Chem 28: 740–747, 2007

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