title: Localization of open-shell molecular orbitals via least change from fragments to molecule.
abstract: Both top-down and bottom-up localization schemes are proposed for constructing localized molecular orbitals (LMOs) of open-shell systems, via least change from fragments to molecule. The success of both schemes stems from (1) the primitive fragment LMOs that are local not only in space but also in energy and (2) the "conquer step" that allows arbitrary assignment of the unpaired electrons to fragments. Moreover, integral occupations are retained, so as to facilitate subsequent treatment of electron correlation and excitation.
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, People's Republic of China.
authors.forename: Hongyang
authors.initials: H
authors.lastname: Li
authors.affiliation: Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Beijing 100871, People's Republic of China.
authors.forename: Wenjian
authors.identifier: 0000000216303466
authors.initials: W
authors.lastname: Liu
authors.affiliation: Institute of Modern Physics, Northwest University, Xi'an 710069, People's Republic of China.
authors.forename: Bingbing
authors.initials: B
authors.lastname: Suo