1999
DOI: 10.1590/s0103-97331999000300022
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Effects of segmented contractions of Gaussian basis sets on Dirac-Fock energies

Abstract: Dirac-Fock calculations have been performed using a segmented contraction of Gaussian basis sets entirely generated from the Dirac-Fock Hamiltonian. Both Dirac-Fock-Coulomb and Dirac-FockBreit self-consistent eld calculations have been performed for Ar Z=18 , Ge Z=32 , Sn Z=50 , Xe Z=54 and Hg Z=80 . It is found that contractions of large exponent bases of s and p symmetry species have little e ect on the total and orbital energies for light atoms Ar and Ge and a large e ect for intermediate Sn and Xe and heav… Show more

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