DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR G-TENSORS IN THE ZERO-ORDER REGULAR APPROXIMATION FOR RELATIVISTIC EFFECTS

A method has been developed for the calculation of the g-tensor of Kra mers doubler open shell molecules, which uses the spinor of the unpair ed electron of the paramagnetic molecule, obtained from a density func tional calculation. Spin-orbit coupling is taken into account variatio nally using the zeroth-order regular approximation (ZORA) to the Dirac equation. The problem of gauge dependence is solved by using gauge in cluding atomic orbitals (GIAO's), The method gives fair agreement with experimental values for the g values of some small test molecules NO2 , HCO, and TiF3. (C) 1997 Americnn Institute of Physics.