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Magnetic anisotropy is the capability of a system in a triplet or higher spin state to store magnetic information. Although the source of the magnetic anisotropy is the zero-field splitting of the ground state of the system, there is a difference between these two quantities that has to be fully rationalized before one makes comparisons. This is especially… (More)
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)
Steep high angular momentum Gaussian basis functions in the vicinity of a nucleus whose inner electrons are replaced by an effective core potential may lead to numerical instabilities when calculating matrix elements of the core potential. Numerical roundoff errors may be amplified to an extent that spoils any result obtained in such a calculation.… (More)
With present day exchange-correlation functionals, accurate results in nonrelativistic open shell density functional calculations can only be obtained if one uses functionals that do not only depend on the electron density but also on the spin density. We consider the common case where such functionals are applied in relativistic density functional… (More)