title: Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations.
abstract: An algorithm to solve the Huzinaga subsystem self-consistent field equations is proposed using two approximations: a local expansion of subsystem molecular orbitals and a truncation of the projection operator. Test calculations are performed on water and ammonia clusters, and n-alkane and poly-glycine. The errors were 2.2 and -0.6 kcal/mol for (H2O)40and C40H82, respectively, at the Hartree-Fock level with the 6-31G basis set.
authors.affiliation: Advanced Institute for Computational Science (AICS), RIKEN, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
authors.forename: Tomomi
authors.identifier: 0000000187076056
authors.initials: T
authors.lastname: Shimazaki
authors.affiliation: Advanced Institute for Computational Science (AICS), RIKEN, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
authors.forename: Kazuo
authors.initials: K
authors.lastname: Kitaura
authors.affiliation: Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan.
authors.forename: Dmitri G
authors.initials: DG
authors.lastname: Fedorov
authors.affiliation: Advanced Institute for Computational Science (AICS), RIKEN, 7-1-26 Minatojima-minami-machi, Chuo-ku, Kobe, Hyogo 650-0047, Japan.
authors.forename: Takahito
authors.initials: T
authors.lastname: Nakajima