Fragment MO-based correlation methods for large molecules

Kazuo Kitaura

Kyoto University, Graduate School of Pharmaceutical Sciences, Theoretical Drug Design, Kyoto, Japan

We have developed the fragment molecular orbital (FMO) method for large molecules. In the method, a large molecule is divided into small fragments and ab initio MO calculations are performed on the fragment monomers and their dimers to obtain the total properties of the while molecule. The FMO method is extended to correlated wavefunction theories; MP2, coupled cluster and MCSCF. These methods reproduce corresponding ab initio energies with good accuracy.

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