High resolution spectra of van der Waals complexes provide accurate and detailed information about the structure and dynamics of weak interactions. This arises from the fact that the spectra are highly sensitive to the topology of the intermolecular potential energy surface (PES) associated with the interaction.
Although there are numerous experimental methods available, accurate theoretical models are needed to further understand weak interactions.
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We therefore routinely perform ab initio calculations to complement the
experimental results for the van der Waals complexes under investigation. Our cluster for these ab initio calculations consists of 21 computers
(20 nodes + 1 master node) running Red Hat Linux 7.0 and the 2.4.18 Kernel. Each of the nodes is
supplied with an Athlon processor running at a core frequency of 1.333 GHz and 1.5 GB of physical
RAM. Currently, we mainly use the MOLPRO 2002.3 ab initio program package and
its implementation of the CCSD(T) method for the calculation of potential energy surfaces. Besides
MOLPRO, GAUSSIAN 03 and GAMESS are also installed on the nodes and used, for example, for the calculation of
electric field gradients at the MP2 level of theory.
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