The geometries of C-60 and the H-2@C-60 and 2H(2)@C-60 complexes have been fully optimized at the density-fitting local second-order Moller-Plesset (DF-LMP2) level of theory and compared to their conventional MP2 counterparts. A slight elongation of the H-H bond is found in H-2@C-60, which leads to a red shift of the H-H vibrational frequency, relative to that of free H-2, consistent with reported experimental data. The 2H(2)@C-60 is characterized by a slight cage expansion and a blue C-C vibrational frequency shift. The DF-LMP2/cc-pVTZ complexation energies are equal to -5.6 and +3.0 kcal/mol, for one and two encapsulated H-2 molecules, respectively, and agree well with former theoretical estimates. (C) 2011 Elsevier B.V. All rights reserved.