title: Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.
abstract: In this study, the divide-and-conquer (DC) method is extended to configuration-interaction singles, time-dependent density functional, and symmetry-adapted cluster configuration interaction (SACCI) theories for enabling excited-state calculations of large systems. In DC-based excited-state theories, one subsystem is selected as the excitation subsystem and analyzed via excited-state calculations. Test calculations for formaldehyde in water and a conjugated aldehyde demonstrate the high accuracy and effectiveness of these methods. To demonstrate the efficiency of the method, we calculated the π-π* excited state of photoactive yellow protein (PYP). The numerical applications to PYP confirm that the DC-SACCI method significantly accelerates the excited-state calculations while maintaining high accuracy.
authors.affiliation: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, Tokyo, Japan.
authors.forename: Takeshi
authors.initials: T
authors.lastname: Yoshikawa
authors.forename: Masato
authors.initials: M
authors.lastname: Kobayashi
authors.forename: Atsuhiko
authors.initials: A
authors.lastname: Fujii
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai
mesh_terms: D000447:Aldehydes / Q000737:chemistry; D001426:Bacterial Proteins / Q000737:chemistry*; D005557:Formaldehyde / Q000737:chemistry; D008958:Models, Molecular; D020283:Photoreceptors, Microbial / Q000737:chemistry*; D011789:Quantum Theory; D014867:Water / Q000737:chemistry
chemical_list: D000447:Aldehydes; D001426:Bacterial Proteins; D020283:Photoreceptors, Microbial; C050162:photoactive yellow protein, Bacteria; D014867:Water; D005557:Formaldehyde