Roothaan-Hartree-Fock-Slater atomic wave functions
作者： J.G. Snijders , P. Vernooijs , E.J. Baerends
DOI: 10.1016/0092-640X(81)90004-8
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摘要: Abstract Basis-set expansions are presented for the Hartree-Fock-Slater (HFS) orbitals of neutral elements Fr-Lr (Z = 87 – 103). The Slater-type functions used in these found by an efficient fitting procedure to Herman-Skillman numerical HFS orbitals. single-zeta, double-zeta, and triple-zeta-valence (extended) quality. Comparisons orbital energies with values given all elements. Similar basis sets remaining available on request.
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