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We calculate the electronic and atomic structure of (MnO)n (n=1-4) using theHF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We alsoperform diffusion Monte Carlo calculation to evaluate more accurate energies.We ompare these results and discuss the accuracy of the exchange-correlationfunctionals.

Theoretical Study of Electronic and Atomic Structures of (MnO)<SUB><I>n</I></SUB>