Abstract
We propose an approximate method for calculating large molecular clusters using molecular orbital (MO) methods. The method allows one to obtain the total energy of a molecular cluster by performing MO calculations on the molecules and the molecular pairs in the system. The computational time is greatly reduced for a system containing a large number of molecules, since the supermolecule calculation of the whole system is avoided. Our method considers important terms of many-body interactions within a pair approximation and is expected to give results of reasonable accuracy even for molecular interactions having significant many-body effects. The numerical calculations of water trimers and tetramers revealed that our method included the major portion of the many-body energies.
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