Abstract
This feature article discusses some selected aspects in the field of vibrational structure calcula- tions based on vibrational self-consistent field, VSCF, and vibrational configuration interaction, VCI, the- ory. As the quality of such calculations depends strongly on the accuracy of the underlying multi- dimensional potential energy surface, PES, some techniques will be discussed to establish high-quality PESs in a fully automated manner. As an alternative to VCI theory multiconfiguration self-consistent field, VMCSCF, theory and in particular specific aspects concerning the integral evaluation relevant to both approaches will also be presented. Further aspects concern the efficient calculation of infrared inten- sities and Franck-Condon factors in vibronic transitions.
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