title: Two-component natural spinors from two-step spin-orbit coupled wave functions.
abstract: We developed an algorithm to obtain the natural orbitals (natural spinors) from the two-step spin-orbit coupled wave functions. These natural spinors are generally complex-valued, mixing two spin components, and they can have similar symmetry properties as the j-j spinors from the one-step spin-orbit coupling calculations, if the reduced density equally averages all the components of a multi-dimensional irreducible representation. Therefore, the natural spinors can serve as an approximation to the j-j spinors and any wave function analysis based on the j-j spinors can also be performed based on them. The comparison between the natural spinors and the j-j spinors of three representative atoms, Tl, At, and Lu, shows their close similarity and demonstrates the ability of the natural spinors to approximate the j-j spinors.
authors.affiliation: Department of Chemistry, University of Alberta, Edmonton, Alberta T6G 2G2, Canada.
authors.forename: Tao
authors.initials: T
authors.lastname: Zeng
authors.forename: Dmitri G
authors.initials: DG
authors.lastname: Fedorov
authors.forename: Michael W
authors.initials: MW
authors.lastname: Schmidt
authors.forename: Mariusz
authors.initials: M
authors.lastname: Klobukowski