Abstract
AbstractThe compact orbital and auxiliary basis sets for LCAO‐LSD calculations introduced in Part I are tested in molecular calculations on Cr2 and Ni4. The present results for spectroscopic constants and valence orbital energies obtained using medium size orbital expansions with a double‐zeta representation for valence orbitals are in very good agreement with those previously calculated with very extended sets. Since the computational time of the present calculations is reduced severalfold compared with the extended basis set calculations, the present basis sets allow increased efficiency of the LCAO‐LSD calculations and allow the method to be extended to larger systems.
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