The structure and properties of a (CdSe) 6 @(CdSe) 30 cluster doped with one or two Mn atoms are studied using density functional theory. Geometrical structure optimizations are performed using relativistic effective core potentials for Se and Cd atoms and with an all-electron description for Mn atoms. The (CdSe) 6 core corresponds to a zinc blende bulk-type structure and each shell atom is connected to three atoms of the opposite type. We considered different Mn-substitutions of a single Se and Cd atom, substitutions of two Cd atoms with two Mn atoms, as well as additions of one and two Mn atoms to the (CdSe) 6 @(CdSe) 30 cluster. We found that an antiferromagnetic singlet state of the Mn 2 Cd 4 Se 6 @(CdSe) 30 cluster possesses the Fermi contact coupling constants which are close in the absolute value to the experimental ESR value. In the Cd-substituted clusters, the binding energies of Mn atoms are found to be appreciably larger than the binding energies of Cd atoms in the initial cluster, which explains the high miscibility of Mn in bulk CdSe. Experimental observations of drastic changes in the magnetic behavior of Mndoped Q-dots after the annealing can be explained from the results of our calculations of total energy as a function of total spin.