Abstract
The excitation spectrum of a series of paramagnetic ions in Anderson polyoxometalates ([XMo 6O 24H 6] n− , X = Cr 3+, Fe 2+,3+, Co 2+,3+) is studied. We compare multireference second-order perturbation theory (CASPT2) results with density functional theory calculations. Standard DFT calculations tend to stabilize the low-spin states too much with respect to the high-spin states, whereas time-dependent DFT give a more balanced description of both cases and correctly reproduces the relative energies of the different spin states.
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