title: Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.
abstract: 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 E(1)(') center in alpha-quartz using a quantum mechanical/molecular mechanical approach.
authors: Institute of Physical Chemistry, University of Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland. vweber@pci.uzh.ch
authors: Valéry
authors: V
authors: Weber
authors: Marcella
authors: M
authors: Iannuzzi
authors: Samuele
authors: S
authors: Giani
authors: Jürg
authors: J
authors: Hutter
authors: Reinout
authors: R
authors: Declerck
authors: Michel
authors: M
authors: Waroquier