@article{oai:nagoya.repo.nii.ac.jp:00007065,
author = {Yasuda, Koji and Yamaki, Daisuke},
journal = {JOURNAL OF CHEMICAL PHYSICS},
month = {Oct},
note = {By using the many-particle Greenâ€™s function (GF) the extension of the fragment molecular orbital
(FMO) method by Kitaura et al. [Chem. Phys. Lett. 313, 701 (1999)] is proposed. It is shown that
the partial summation of the cluster expansion of GF reproduces the same extrapolation formula as
that of FMO. Therefore we can determine the excitation energy, the transition moment, and the
linear response of a molecule from GF approximated with the FMO procedure. It is also shown that
no wave function exists which is consistent to the FMO results. The perturbation expansion in which
the self-consistent charge approximation defines the unperturbed state is reported. By using it the
three-body effects missing in the pair approximation of FMO are analyzed and the corrections to the
energy and the reduced density matrices are proposed. In contrast to the previous works these new
corrections are not expressed as the addition or the subtraction of the energies of fragments. They
are size extensive and require only the quantities available by the FMO calculation. The accuracy
of these corrections is validated with the extended Hubbard model and the several test molecules.},
pages = {154101--154101},
title = {The extension of the fragment molecular orbital method with the many-particle Green's function},
volume = {125},
year = {2006}
}