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This feature article discusses some selected aspects in the field of vibrational structure calculationsbased on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, theory.As the quality of such calculations depends strongly on the accuracy of the underlying multidimensionalpotential energy surface, PES, some techniques will be discussed to establish high-qualityPESs in a fully automated manner. As an alternative to VCI theory multiconfiguration self-consistentfield, VMCSCF, theory and in particular specific aspects concerning the integral evaluation relevant toboth approaches will also be presented. Further aspects concern the efficient calculation of infrared intensitiesand Franck-Condon factors in vibronic transitions.(doi: 10.5562/cca2149

Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation