Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method.
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.
Weber
Valéry
V
Institute of Physical Chemistry, University of Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland. vweber@pci.uzh.ch
Iannuzzi
Marcella
M
Giani
Samuele
S
Hutter
Jürg
J
Declerck
Reinout
R
Waroquier
Michel
M