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In this work, we present the H 2 O interaction with H 2 O, (H 2 O) 2 and CO molecules using ab initio calculation combined with both supermolecular and multipolar expansion methods. Molecular structures and electronic properties of monomers were calculated with MP2/6-311++G(3d,3p) level. The interaction energy for the H 2 O dimer, trimer and H 2 O⋯CO...