Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method

V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck, M. Waroquier
Journal of Chemical Physics
131 (1), 014106


We introduce a method for the all-electron calculation of the NMR chemical shifts and the EPR g tensor using the Gaussian and augmented-plane-wave method. The presented approach is based on the generalized density functional perturbation theory. The method is validated by comparison with other theoretical methods for a selection of small molecules. We also present two exemplary applications that involve the calculation of the chemical shifts of a hydrated adenine and the g tensor for the E1′ center in α-quartz using a quantum mechanical/molecular mechanical approach.