Double-zeta-valence-with-polarization DZVP

The cluster structures were optimized at the corresponding level of theory employing a double zeta valence polarization (DZVP) basis set (Godbout et al. 1992). For the polarizability calculations a triple zeta valence polarization (TZVP) basis set augmented with field induced polarization (FIP) function was used (Calaminid et al. 1999). All calculations were performed in the framework of auxiliary density fimctional theory (ADFT) (Koster et al. 2004b) with A2 or GEN-A2 auxiliary function sets (Calaminici et al. 2007a). The latter was used in the analytical calculation of the cluster polarizabilities (Flores-Moreno and Koster 2008). 

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