Christoph Van Wüllen

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The interaction between a methane molecule and the VO(+) cation in the gas phase has been investigated by means of single reference density functional (B3LYP) and wave function-based multireference (MR) correlation calculations. For the latter, an extrapolation technique is used to evaluate correlation energies at the basis set limit. A comprehensive(More)
A current-density functional theory for the calculation of nuclear magnetic resonance chemical shifts is presented. If the Kohn–Sham orbitals are expanded in a finite basis set, one of the main problems is the strong dependency of the results with respect to a shift of the gauge origin of the vector potential which describes the external magnetic field. Two(More)
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