title: Simulations of Raman Spectra Using the Fragment Molecular Orbital Method.
abstract: We developed an approach to calculate normal Raman activities based on the fragment molecular orbital method. For this purpose, we derived the FMO gradient and coupled-perturbed Hartree-Fock equations in the presence of the static electric field. The accuracy is evaluated in comparison with full ab initio calculations for a set of closed-shell and radical systems. We applied the method to calculate Raman and IR spectra of a polystyrene oligomer and crambin (PDB: 1CRN ) and performed an assignment of peaks based on localized normal modes. The computational timings demonstrate the efficiency of the method.
authors.affiliation: Department of Biomolecular Engineering, Tokyo Institute of Technology , 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8501, Japan.|Nakamura Lab, Research Cluster for Innovation , 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.|Japan Society for the Promotion of Science , Kojimachi Business Center Building, 5-3-1 Kojimachi, Chiyoda-ku, Tokyo 102-0083, Japan.
authors.forename: Hiroya
authors.initials: H
authors.lastname: Nakata
authors.affiliation: NRI, National Institute of Advanced Industrial Science and Technology (AIST) , 1-1-1 Umezono,Tsukuba, Ibaraki 305-8568, Japan.
authors.forename: Dmitri G
authors.initials: DG
authors.lastname: Fedorov
authors.affiliation: Nakamura Lab, Research Cluster for Innovation , 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.|Tokyo University of Pharmacy and Life Sciences , 1432-1 Horinouchi, Hachiouji-shi, Tokyo 192-0392, Japan.
authors.forename: Satoshi
authors.initials: S
authors.lastname: Yokojima
authors.affiliation: Graduate School of System Informatics, Kobe University , 1-1 Rokkodai-cho, Nada-ku, Kobe 657-8501 Japan.
authors.forename: Kazuo
authors.initials: K
authors.lastname: Kitaura
authors.affiliation: Nakamura Lab, Research Cluster for Innovation , 2-1 Hirosawa, Wako, Saitama 351-0198, Japan.
authors.forename: Shinichiro
authors.initials: S
authors.lastname: Nakamura