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, At, Kr, and Xe) and small open shell molecules (CH2, CH3, and O-2), we found that scalar relativistic terms affect mainly the diamagnetic magnetizability and spin-orbit (SO) interaction affects the paramagnetic magnetizability. (C) 2007 Wiley Periodicals, Inc.