Abstract
UV absorption spectra of the Lindqvist polyoxometalate [W(6)O(19)](2-) were predicted by relativistic time-dependent density functional theory with several combinations of density functional and basis set. Hybrid functionals with frozen-core Slater basis sets were found to provide the best agreement with experiment while keeping reasonable computational demand. The approach was extended to [W(10)O(32)](4-) and [PW(12)O(40)](3-), suggesting that it can be applied to the polyoxometalates family.
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