@article {5196,
title = {Two-component natural spinors from two-step spin-orbit coupled wave functions},
journal = {Journal of Chemical Physics},
volume = {134},
number = {21},
year = {2011},
note = {774RBTimes Cited:0Cited References Count:96},
month = {06/07},
pages = {214107},
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. (c) 2011 American Institute of Physics. [doi:10.1063/1.3592780]},
keywords = {BASIS-SETS, beryllium atom, complex spectra, density matrices, douglas-kroll transformation, heavy-element chemistry, many-electron atoms, program package, relativistic quantum-chemistry, theoretical chemistry},
isbn = {0021-9606},
doi = {10.1063/1.3592780},
url = {://000291402700008},
author = {Zeng, T. and Fedorov, D. G. and Schmidt, M. W. and Klobukowski, M.}
}