We introduce a method for the all-electron calculation of the NMR chemical shifts and the EPR 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 tensor for the center in -quartz using a quantum mechanical/molecular mechanical approach.
Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method
Valéry Weber, Marcella Iannuzzi, Samuele Giani, Jürg Hutter, Reinout Declerck, Michel Waroquier; Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method. J. Chem. Phys. 7 July 2009; 131 (1): 014106. https://doi.org/10.1063/1.3156803
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